ChimearaXでSMILESを扱う
#souyakuAC2024にて以下のような記事
が投稿されていたのでChimeraX過激派の私としては対抗せずにはいられなかったので書いてみることにしました。
あくまでchimeraxでの方法です。xのないUCSF chimeraに関してはご自身でお調べください。また、ChimearaXのインストール方法や細かいコマンドの仕様に関してもご自身でお調べください。
以下に参考リンクを貼っておきます。
UCSF ChimeraX 公式HP
UCSF ChimeraX Home Page
ChimeraXノート
https://obsidian-gallimimus-08c.notion.site/ChimeraX-256372918a0d4cf2822503134c9b3fcb
私の使用環境
OS: Mac OS (Mac Book Pro, M2)
ChimeraX-1.8
ChimeraXでSMILESを扱うには
というわけで本題です。どうやらPyMOLくんはSMIELS形式に対応していないようですが、ChimeraXではデフォルトでSMILESを扱うことができます。
GUIで開く方法
GUIのTool SMILES文字列から構造を作成する手順を説明します。
-
まず「Build Structure」ツールを開きます
-
これはTools メニューの「Structure Editing」セクションから開けます
-
-
「Start Structure」セクションに移動します
-
左の選択ボタンからSMILES stringを選択してSMILES文字列を入力フィールドに入力します
元記事に合わせてハリコンドリンのSMILESを入力してみましょう。
-
Applyをクリックすると、3D構造が生成されます
以上！！とっても簡単ですね！
注意点：
- 水素原子は自動的に含まれます
- ただし、望む正確なプロトン化状態にするために、水素原子の追加や削除が必要になる場合があります
- 構造は National Cancer Institute CADDグループのSMILES変換ツールを使って生成されます
- web serviceを介して行うため、インターネット環境が必要です
ネットなしだとこうなります。
Command lineからSMILESを開く
Command lineからもSMILESを開くことができます！
使うコマンドはopen になります。
open smiles:"開きたいSMILES"
# 例:エタノール
open smiles:CCO
元記事に合わせてハリコンドリンのSMILESを入力すると
開けましたね！
resNameオプションを使うと名前をつけることができます
open smiles:"開きたいSMILES" resName "つけたい名前"
ハンコドリンにHalichondrinという名前をつけてselectしてみましょう
open smiles:C[C@@...（省略） resName Halichondrin
きちんと名前が付けられていますね！！
IUPAC名で開く
Build Structureのウィンドウで開いたときに気付いたかもしれませんがSMILES以外にも化合物を開くことができます。
詳しい文法や開けるファイル様式・idなどはchimeraXのopenコマンドのページをご覧ください
(pubchem CIDはなんかうまくいかない…ヴァージョンの問題だろうか…）
今回はIUPACで開いてみましょう。開き方はsmiles: をiupac:にかえるだけ。（smiles:の部分は[source]:になっている）
open iupac:"開きたいIUPAC" resName "つけたい名前"
ハンコドリンはiupacがなかったのでEribulinでやってみましょう。
開けましたね！！
IUPACの場合IUPAC → SMILES → 3D translatorとしているので少し時間がかかりますね。
開いた化合物を任意のファイル形式に保存する
もちろんですが、開いた化合物は対応している任意のファイル形式に保存することができます。
使うのはsaveコマンドになります。こちらもいろんな形式や構文があるのでユーザーガイドを要チェック！！
今回はPDB・mmCID(ChemComp形式は未対応)・mol2で保存してみましょうか。
基本の文法
save filename [ format [format-name]] [ models [model-spec]] other-options
formatに関しては拡張子で勝手に判別してくれるのでなくてもOK
ハリコンドリンをSMILESで読み込んで、resNameをわかりやすいようにHLCDNと名付けておきましょう。
open smiles:C[C@@...（省略） resName HLCDN
PDB
save HalichondrinB.pdb
ファイルの中身
HETATM 1 C1 **** 1 1.489 7.573 -1.504 1.00 0.00 C
HETATM 2 C2 **** 1 1.973 6.233 -0.944 1.00 0.00 C
HETATM 3 H1 **** 1 1.822 6.212 0.135 1.00 0.00 H
HETATM 4 C3 **** 1 3.460 6.054 -1.257 1.00 0.00 C
HETATM 5 C4 **** 1 3.855 4.587 -1.076 1.00 0.00 C
HETATM 6 H2 **** 1 3.629 4.267 -0.063 1.00 0.00 H
HETATM 7 C5 **** 1 5.360 4.450 -1.332 1.00 0.00 C
HETATM 8 C6 **** 1 5.950 3.404 -0.385 1.00 0.00 C
HETATM 9 C7 **** 1 7.165 2.752 -1.054 1.00 0.00 C
HETATM 10 H3 **** 1 7.107 2.911 -2.134 1.00 0.00 H
HETATM 11 C8 **** 1 8.435 3.367 -0.522 1.00 0.00 C
HETATM 12 C9 **** 1 8.730 4.642 -0.462 1.00 0.00 C
HETATM 13 C10 **** 1 9.299 2.207 -0.071 1.00 0.00 C
HETATM 14 C11 **** 1 8.321 1.024 0.005 1.00 0.00 C
HETATM 15 H4 **** 1 8.026 0.864 1.044 1.00 0.00 H
HETATM 16 O1 **** 1 7.181 1.359 -0.778 1.00 0.00 O
HETATM 17 C12 **** 1 8.990 -0.236 -0.547 1.00 0.00 C
HETATM 18 C13 **** 1 7.932 -1.308 -0.821 1.00 0.00 C
HETATM 19 C14 **** 1 8.196 -2.523 0.071 1.00 0.00 C
HETATM 20 C15 **** 1 9.698 -2.630 0.436 1.00 0.00 C
HETATM 21 C16 **** 1 9.775 -4.128 0.830 1.00 0.00 C
HETATM 22 H5 **** 1 10.776 -4.544 0.771 1.00 0.00 H
HETATM 23 C17 **** 1 8.764 -4.800 -0.153 1.00 0.00 C
HETATM 24 H6 **** 1 9.252 -5.336 -0.973 1.00 0.00 H
HETATM 25 O2 **** 1 7.903 -3.744 -0.607 1.00 0.00 O
HETATM 26 C18 **** 1 7.974 -5.713 0.812 1.00 0.00 C
HETATM 27 H7 **** 1 8.595 -6.574 1.103 1.00 0.00 H
HETATM 28 C19 **** 1 7.843 -4.746 2.010 1.00 0.00 C
HETATM 29 H8 **** 1 7.532 -5.276 2.908 1.00 0.00 H
HETATM 30 O3 **** 1 9.184 -4.230 2.144 1.00 0.00 O
HETATM 31 C20 **** 1 6.885 -3.626 1.678 1.00 0.00 C
HETATM 32 H9 **** 1 6.458 -3.375 2.661 1.00 0.00 H
HETATM 33 O4 **** 1 7.474 -2.413 1.291 1.00 0.00 O
HETATM 34 C21 **** 1 5.677 -4.012 0.869 1.00 0.00 C
HETATM 35 H10 **** 1 4.889 -4.355 1.551 1.00 0.00 H
HETATM 36 C22 **** 1 5.942 -5.117 -0.153 1.00 0.00 C
HETATM 37 H11 **** 1 6.368 -4.689 -1.067 1.00 0.00 H
HETATM 38 O5 **** 1 6.735 -6.159 0.341 1.00 0.00 O
HETATM 39 C23 **** 1 4.533 -5.610 -0.548 1.00 0.00 C
HETATM 40 C24 **** 1 3.811 -4.414 -1.154 1.00 0.00 C
HETATM 41 C25 **** 1 3.840 -3.155 -0.304 1.00 0.00 C
HETATM 42 H12 **** 1 3.160 -3.233 0.539 1.00 0.00 H
HETATM 43 O6 **** 1 5.167 -2.905 0.125 1.00 0.00 O
HETATM 44 C26 **** 1 3.416 -1.998 -1.220 1.00 0.00 C
HETATM 45 C27 **** 1 2.721 -0.897 -0.473 1.00 0.00 C
HETATM 46 O7 **** 1 3.063 -0.591 0.645 1.00 0.00 O
HETATM 47 O8 **** 1 1.712 -0.266 -1.083 1.00 0.00 O
HETATM 48 C28 **** 1 1.247 1.056 -0.710 1.00 0.00 C
HETATM 49 H13 **** 1 2.100 1.694 -0.515 1.00 0.00 H
HETATM 50 C29 **** 1 0.363 0.958 0.537 1.00 0.00 C
HETATM 51 H14 **** 1 -0.417 0.214 0.372 1.00 0.00 H
HETATM 52 C30 **** 1 -0.284 2.323 0.818 1.00 0.00 C
HETATM 53 H15 **** 1 0.495 3.028 1.138 1.00 0.00 H
HETATM 54 C31 **** 1 -0.946 2.829 -0.459 1.00 0.00 C
HETATM 55 H16 **** 1 -0.375 3.684 -0.845 1.00 0.00 H
HETATM 56 C32 **** 1 -2.388 3.253 -0.274 1.00 0.00 C
HETATM 57 C33 **** 1 -2.744 3.846 1.063 1.00 0.00 C
HETATM 58 H17 **** 1 -2.722 4.934 0.984 1.00 0.00 H
HETATM 59 C34 **** 1 -1.795 3.433 2.193 1.00 0.00 C
HETATM 60 H18 **** 1 -1.044 4.183 2.420 1.00 0.00 H
HETATM 61 O9 **** 1 -1.226 2.159 1.870 1.00 0.00 O
HETATM 62 C35 **** 1 -2.778 3.171 3.382 1.00 0.00 C
HETATM 63 C36 **** 1 -3.997 2.652 2.607 1.00 0.00 C
HETATM 64 O10 **** 1 -4.077 3.465 1.430 1.00 0.00 O
HETATM 65 C37 **** 1 -3.761 1.177 2.217 1.00 0.00 C
HETATM 66 C38 **** 1 -5.224 0.650 2.071 1.00 0.00 C
HETATM 67 H19 **** 1 -5.302 -0.404 2.357 1.00 0.00 H
HETATM 68 C39 **** 1 -5.995 1.550 3.028 1.00 0.00 C
HETATM 69 H20 **** 1 -6.059 0.991 3.972 1.00 0.00 H
HETATM 70 O11 **** 1 -5.216 2.707 3.337 1.00 0.00 O
HETATM 71 C40 **** 1 -7.417 1.858 2.649 1.00 0.00 C
HETATM 72 H21 **** 1 -8.066 1.106 3.098 1.00 0.00 H
HETATM 73 C41 **** 1 -7.666 1.881 1.154 1.00 0.00 C
HETATM 74 C42 **** 1 -6.942 0.711 0.481 1.00 0.00 C
HETATM 75 O12 **** 1 -5.549 0.857 0.699 1.00 0.00 O
HETATM 76 C43 **** 1 -7.230 0.768 -1.026 1.00 0.00 C
HETATM 77 C44 **** 1 -6.463 -0.346 -1.728 1.00 0.00 C
HETATM 78 H22 **** 1 -5.406 -0.080 -1.760 1.00 0.00 H
HETATM 79 C45 **** 1 -6.610 -1.671 -1.031 1.00 0.00 C
HETATM 80 H23 **** 1 -5.758 -2.288 -1.318 1.00 0.00 H
HETATM 81 C46 **** 1 -6.621 -1.596 0.496 1.00 0.00 C
HETATM 82 H24 **** 1 -5.608 -1.560 0.897 1.00 0.00 H
HETATM 83 O13 **** 1 -7.423 -0.527 0.988 1.00 0.00 O
HETATM 84 C47 **** 1 -7.337 -2.918 0.890 1.00 0.00 C
HETATM 85 C48 **** 1 -8.046 -3.369 -0.399 1.00 0.00 C
HETATM 86 H25 **** 1 -7.655 -4.335 -0.717 1.00 0.00 H
HETATM 87 O14 **** 1 -7.790 -2.384 -1.411 1.00 0.00 O
HETATM 88 C49 **** 1 -9.552 -3.476 -0.150 1.00 0.00 C
HETATM 89 H26 **** 1 -9.745 -4.268 0.574 1.00 0.00 H
HETATM 90 C50 **** 1 -10.264 -3.803 -1.465 1.00 0.00 C
HETATM 91 C51 **** 1 -11.752 -4.033 -1.195 1.00 0.00 C
HETATM 92 H27 **** 1 -11.868 -4.806 -0.435 1.00 0.00 H
HETATM 93 C52 **** 1 -12.441 -4.481 -2.486 1.00 0.00 C
HETATM 94 O15 **** 1 -13.804 -4.808 -2.210 1.00 0.00 O
HETATM 95 O16 **** 1 -12.347 -2.818 -0.735 1.00 0.00 O
HETATM 96 O17 **** 1 -10.040 -2.234 0.361 1.00 0.00 O
HETATM 97 C53 **** 1 -6.983 -0.477 -3.161 1.00 0.00 C
HETATM 98 C54 **** 1 -7.789 3.226 3.224 1.00 0.00 C
HETATM 99 O18 **** 1 -0.924 1.784 -1.441 1.00 0.00 O
HETATM 100 C55 **** 1 0.414 1.596 -1.879 1.00 0.00 C
HETATM 101 H28 **** 1 0.399 0.793 -2.648 1.00 0.00 H
HETATM 102 C56 **** 1 0.994 2.833 -2.522 1.00 0.00 C
HETATM 103 C57 **** 1 1.791 3.715 -1.574 1.00 0.00 C
HETATM 104 H29 **** 1 1.759 3.338 -0.557 1.00 0.00 H
HETATM 105 C58 **** 1 1.199 5.109 -1.586 1.00 0.00 C
HETATM 106 C59 **** 1 0.037 5.333 -2.147 1.00 0.00 C
HETATM 107 O19 **** 1 3.149 3.781 -2.018 1.00 0.00 O
HETATM 108 C60 **** 1 1.217 0.544 1.736 1.00 0.00 C
HETATM 109 H30 **** 1 1.642 7.592 -2.583 1.00 0.00 H
HETATM 110 H31 **** 1 0.429 7.696 -1.284 1.00 0.00 H
HETATM 111 H32 **** 1 2.053 8.384 -1.042 1.00 0.00 H
HETATM 112 H33 **** 1 3.653 6.358 -2.286 1.00 0.00 H
HETATM 113 H34 **** 1 4.049 6.674 -0.581 1.00 0.00 H
HETATM 114 H35 **** 1 5.527 4.141 -2.363 1.00 0.00 H
HETATM 115 H36 **** 1 5.846 5.411 -1.159 1.00 0.00 H
HETATM 116 H37 **** 1 6.260 3.885 0.543 1.00 0.00 H
HETATM 117 H38 **** 1 5.201 2.643 -0.170 1.00 0.00 H
HETATM 118 H39 **** 1 8.024 5.377 -0.819 1.00 0.00 H
HETATM 119 H40 **** 1 9.680 4.957 -0.056 1.00 0.00 H
HETATM 120 H41 **** 1 10.084 2.008 -0.800 1.00 0.00 H
HETATM 121 H42 **** 1 9.730 2.410 0.910 1.00 0.00 H
HETATM 122 H43 **** 1 9.508 0.006 -1.475 1.00 0.00 H
HETATM 123 H44 **** 1 9.708 -0.614 0.181 1.00 0.00 H
HETATM 124 H45 **** 1 6.942 -0.905 -0.604 1.00 0.00 H
HETATM 125 H46 **** 1 7.981 -1.608 -1.868 1.00 0.00 H
HETATM 126 H47 **** 1 10.330 -2.414 -0.425 1.00 0.00 H
HETATM 127 H48 **** 1 9.948 -1.985 1.278 1.00 0.00 H
HETATM 128 H49 **** 1 4.610 -6.412 -1.284 1.00 0.00 H
HETATM 129 H50 **** 1 3.998 -5.962 0.334 1.00 0.00 H
HETATM 130 H51 **** 1 4.267 -4.189 -2.118 1.00 0.00 H
HETATM 131 H52 **** 1 2.771 -4.690 -1.325 1.00 0.00 H
HETATM 132 H53 **** 1 4.303 -1.590 -1.706 1.00 0.00 H
HETATM 133 H54 **** 1 2.743 -2.383 -1.986 1.00 0.00 H
HETATM 134 H55 **** 1 -2.627 3.986 -1.044 1.00 0.00 H
HETATM 135 H56 **** 1 -3.021 2.380 -0.436 1.00 0.00 H
HETATM 136 H57 **** 1 -2.387 2.412 4.059 1.00 0.00 H
HETATM 137 H58 **** 1 -3.011 4.093 3.914 1.00 0.00 H
HETATM 138 H59 **** 1 -3.224 1.105 1.271 1.00 0.00 H
HETATM 139 H60 **** 1 -3.231 0.645 3.006 1.00 0.00 H
HETATM 140 H61 **** 1 -8.736 1.800 0.965 1.00 0.00 H
HETATM 141 H62 **** 1 -7.297 2.819 0.740 1.00 0.00 H
HETATM 142 H63 **** 1 -8.299 0.639 -1.197 1.00 0.00 H
HETATM 143 H64 **** 1 -6.913 1.734 -1.420 1.00 0.00 H
HETATM 144 H65 **** 1 -6.609 -3.666 1.206 1.00 0.00 H
HETATM 145 H66 **** 1 -8.064 -2.737 1.682 1.00 0.00 H
HETATM 146 H67 **** 1 -10.145 -2.971 -2.159 1.00 0.00 H
HETATM 147 H68 **** 1 -9.829 -4.703 -1.899 1.00 0.00 H
HETATM 148 H69 **** 1 -12.402 -3.674 -3.217 1.00 0.00 H
HETATM 149 H70 **** 1 -11.930 -5.358 -2.885 1.00 0.00 H
HETATM 150 H71 **** 1 -14.200 -5.085 -3.047 1.00 0.00 H
HETATM 151 H72 **** 1 -12.222 -2.163 -1.435 1.00 0.00 H
HETATM 152 H73 **** 1 -9.850 -1.563 -0.309 1.00 0.00 H
HETATM 153 H74 **** 1 -6.833 0.464 -3.690 1.00 0.00 H
HETATM 154 H75 **** 1 -6.440 -1.272 -3.673 1.00 0.00 H
HETATM 155 H76 **** 1 -8.046 -0.718 -3.141 1.00 0.00 H
HETATM 156 H77 **** 1 -7.123 3.986 2.815 1.00 0.00 H
HETATM 157 H78 **** 1 -8.819 3.465 2.958 1.00 0.00 H
HETATM 158 H79 **** 1 -7.690 3.203 4.309 1.00 0.00 H
HETATM 159 H80 **** 1 1.647 2.524 -3.339 1.00 0.00 H
HETATM 160 H81 **** 1 0.178 3.422 -2.939 1.00 0.00 H
HETATM 161 H82 **** 1 -0.570 4.505 -2.483 1.00 0.00 H
HETATM 162 H83 **** 1 -0.315 6.347 -2.273 1.00 0.00 H
HETATM 163 H84 **** 1 2.145 1.117 1.736 1.00 0.00 H
HETATM 164 H85 **** 1 0.669 0.741 2.658 1.00 0.00 H
HETATM 165 H86 **** 1 1.446 -0.519 1.670 1.00 0.00 H
CONECT 1 2 109 110 111
CONECT 2 1 3 4 105
CONECT 3 2
CONECT 4 2 5 112 113
CONECT 5 4 6 7 107
CONECT 6 5
CONECT 7 5 8 114 115
CONECT 8 7 9 116 117
CONECT 9 8 10 11 16
CONECT 10 9
CONECT 11 9 12 13
CONECT 12 11 118 119
CONECT 13 11 14 120 121
CONECT 14 13 15 16 17
CONECT 15 14
CONECT 16 14 9
CONECT 17 14 18 122 123
CONECT 18 17 19 124 125
CONECT 19 18 20 25 33
CONECT 20 19 21 126 127
CONECT 21 20 22 23 30
CONECT 22 21
CONECT 23 21 24 25 26
CONECT 24 23
CONECT 25 23 19
CONECT 26 23 27 28 38
CONECT 27 26
CONECT 28 26 29 30 31
CONECT 29 28
CONECT 30 28 21
CONECT 31 28 32 33 34
CONECT 32 31
CONECT 33 31 19
CONECT 34 31 35 36 43
CONECT 35 34
CONECT 36 34 37 38 39
CONECT 37 36
CONECT 38 36 26
CONECT 39 36 40 128 129
CONECT 40 39 41 130 131
CONECT 41 40 42 43 44
CONECT 42 41
CONECT 43 41 34
CONECT 44 41 45 132 133
CONECT 45 44 46 47
CONECT 46 45
CONECT 47 45 48
CONECT 48 47 49 50 100
CONECT 49 48
CONECT 50 48 51 52 108
CONECT 51 50
CONECT 52 50 53 54 61
CONECT 53 52
CONECT 54 52 55 56 99
CONECT 55 54
CONECT 56 54 57 134 135
CONECT 57 56 58 59 64
CONECT 58 57
CONECT 59 57 60 61 62
CONECT 60 59
CONECT 61 59 52
CONECT 62 59 63 136 137
CONECT 63 62 64 65 70
CONECT 64 63 57
CONECT 65 63 66 138 139
CONECT 66 65 67 68 75
CONECT 67 66
CONECT 68 66 69 70 71
CONECT 69 68
CONECT 70 68 63
CONECT 71 68 72 73 98
CONECT 72 71
CONECT 73 71 74 140 141
CONECT 74 73 75 76 83
CONECT 75 74 66
CONECT 76 74 77 142 143
CONECT 77 76 78 79 97
CONECT 78 77
CONECT 79 77 80 81 87
CONECT 80 79
CONECT 81 79 82 83 84
CONECT 82 81
CONECT 83 81 74
CONECT 84 81 85 144 145
CONECT 85 84 86 87 88
CONECT 86 85
CONECT 87 85 79
CONECT 88 85 89 90 96
CONECT 89 88
CONECT 90 88 91 146 147
CONECT 91 90 92 93 95
CONECT 92 91
CONECT 93 91 94 148 149
CONECT 94 93 150
CONECT 95 91 151
CONECT 96 88 152
CONECT 97 77 153 154 155
CONECT 98 71 156 157 158
CONECT 99 54 100
CONECT 100 99 101 48 102
CONECT 101 100
CONECT 102 100 103 159 160
CONECT 103 102 104 105 107
CONECT 104 103
CONECT 105 103 2 106
CONECT 106 105 161 162
CONECT 107 103 5
CONECT 108 50 163 164 165
CONECT 109 1
CONECT 110 1
CONECT 111 1
CONECT 112 4
CONECT 113 4
CONECT 114 7
CONECT 115 7
CONECT 116 8
CONECT 117 8
CONECT 118 12
CONECT 119 12
CONECT 120 13
CONECT 121 13
CONECT 122 17
CONECT 123 17
CONECT 124 18
CONECT 125 18
CONECT 126 20
CONECT 127 20
CONECT 128 39
CONECT 129 39
CONECT 130 40
CONECT 131 40
CONECT 132 44
CONECT 133 44
CONECT 134 56
CONECT 135 56
CONECT 136 62
CONECT 137 62
CONECT 138 65
CONECT 139 65
CONECT 140 73
CONECT 141 73
CONECT 142 76
CONECT 143 76
CONECT 144 84
CONECT 145 84
CONECT 146 90
CONECT 147 90
CONECT 148 93
CONECT 149 93
CONECT 150 94
CONECT 151 95
CONECT 152 96
CONECT 153 97
CONECT 154 97
CONECT 155 97
CONECT 156 98
CONECT 157 98
CONECT 158 98
CONECT 159 102
CONECT 160 102
CONECT 161 106
CONECT 162 106
CONECT 163 108
CONECT 164 108
CONECT 165 108
END
PDBは5文字の残基にに対応していないので****となっている
mmCIF
save HalichondrinB.cif
ファイルの中身
#\#CIF_1.1
# mmCIF
data_smiles:C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)O[C@@H]9[C@H]([C@H]3[C@H](C[C@@H]4[C@H](O3)C[C@@]3(O4)C[C@H]4[C@@H](O3)[C@H](C[C@]3(O4)C[C@@H]([C@H]4[C@@H](O3)C[C@H](O4)[C@H](C[C@H](CO)O)O)C)C)O[C@H]9C[C@H](C1=C)O2)C
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 4.007
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
_audit_syntax.case_sensitive_flag Y
_audit_syntax.fixed_width "atom_site atom_site_anisotrop"
#
_citation.id chimerax
_citation.title
;UCSF ChimeraX: Structure visualization for researchers, educators, and developers
;
_citation.journal_abbrev "Protein Sci."
_citation.journal_volume 30
_citation.page_first 70
_citation.page_last 82
_citation.journal_issue 1
_citation.year 2021
_citation.pdbx_database_id_PubMed 28710774
_citation.pdbx_database_id_DOI 10.1002/pro.3943
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
chimerax "Pettersen EF" 1
chimerax "Goddard TD" 2
chimerax "Huang CC" 3
chimerax "Meng EC" 4
chimerax "Couch GS" 5
chimerax "Croll TI" 6
chimerax "Morris JH" 7
chimerax "Ferrin TE" 8
#
_software.name "UCSF ChimeraX"
_software.version 1.8/v10
_software.location https://www.rbvi.ucsf.edu/chimerax/
_software.classification "model building"
_software.os macOS
_software.type package
_software.citation_id chimerax
_software.pdbx_ordinal 1
#
_chem_comp.id HLCDN
_chem_comp.type non-polymer
#
_entity.id 1
_entity.type non-polymer
_entity.pdbx_description ?
#
_struct_asym.id .
_struct_asym.entity_id 1
#
loop_
_atom_type.symbol
H
C
O
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.auth_asym_id
_atom_site.auth_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_PDB_model_num
HETATM 1 C C1 . HLCDN . 1 . 1.489 7.573 -1.504 . 1 ? 1.00 0.00 1
HETATM 2 C C2 . HLCDN . 1 . 1.973 6.233 -0.944 . 1 ? 1.00 0.00 1
HETATM 3 H H1 . HLCDN . 1 . 1.822 6.212 0.135 . 1 ? 1.00 0.00 1
HETATM 4 C C3 . HLCDN . 1 . 3.460 6.054 -1.257 . 1 ? 1.00 0.00 1
HETATM 5 C C4 . HLCDN . 1 . 3.855 4.587 -1.076 . 1 ? 1.00 0.00 1
HETATM 6 H H2 . HLCDN . 1 . 3.629 4.267 -0.063 . 1 ? 1.00 0.00 1
HETATM 7 C C5 . HLCDN . 1 . 5.360 4.450 -1.331 . 1 ? 1.00 0.00 1
HETATM 8 C C6 . HLCDN . 1 . 5.950 3.404 -0.385 . 1 ? 1.00 0.00 1
HETATM 9 C C7 . HLCDN . 1 . 7.165 2.752 -1.054 . 1 ? 1.00 0.00 1
HETATM 10 H H3 . HLCDN . 1 . 7.107 2.911 -2.134 . 1 ? 1.00 0.00 1
HETATM 11 C C8 . HLCDN . 1 . 8.435 3.367 -0.522 . 1 ? 1.00 0.00 1
HETATM 12 C C9 . HLCDN . 1 . 8.730 4.642 -0.462 . 1 ? 1.00 0.00 1
HETATM 13 C C10 . HLCDN . 1 . 9.299 2.207 -0.070 . 1 ? 1.00 0.00 1
HETATM 14 C C11 . HLCDN . 1 . 8.321 1.024 0.005 . 1 ? 1.00 0.00 1
HETATM 15 H H4 . HLCDN . 1 . 8.026 0.864 1.044 . 1 ? 1.00 0.00 1
HETATM 16 O O1 . HLCDN . 1 . 7.181 1.359 -0.778 . 1 ? 1.00 0.00 1
HETATM 17 C C12 . HLCDN . 1 . 8.989 -0.236 -0.547 . 1 ? 1.00 0.00 1
HETATM 18 C C13 . HLCDN . 1 . 7.932 -1.308 -0.821 . 1 ? 1.00 0.00 1
HETATM 19 C C14 . HLCDN . 1 . 8.196 -2.522 0.071 . 1 ? 1.00 0.00 1
HETATM 20 C C15 . HLCDN . 1 . 9.698 -2.630 0.435 . 1 ? 1.00 0.00 1
HETATM 21 C C16 . HLCDN . 1 . 9.775 -4.128 0.830 . 1 ? 1.00 0.00 1
HETATM 22 H H5 . HLCDN . 1 . 10.776 -4.544 0.771 . 1 ? 1.00 0.00 1
HETATM 23 C C17 . HLCDN . 1 . 8.764 -4.800 -0.153 . 1 ? 1.00 0.00 1
HETATM 24 H H6 . HLCDN . 1 . 9.252 -5.336 -0.973 . 1 ? 1.00 0.00 1
HETATM 25 O O2 . HLCDN . 1 . 7.903 -3.744 -0.607 . 1 ? 1.00 0.00 1
HETATM 26 C C18 . HLCDN . 1 . 7.974 -5.713 0.812 . 1 ? 1.00 0.00 1
HETATM 27 H H7 . HLCDN . 1 . 8.595 -6.574 1.103 . 1 ? 1.00 0.00 1
HETATM 28 C C19 . HLCDN . 1 . 7.843 -4.746 2.010 . 1 ? 1.00 0.00 1
HETATM 29 H H8 . HLCDN . 1 . 7.532 -5.276 2.908 . 1 ? 1.00 0.00 1
HETATM 30 O O3 . HLCDN . 1 . 9.184 -4.229 2.143 . 1 ? 1.00 0.00 1
HETATM 31 C C20 . HLCDN . 1 . 6.885 -3.626 1.678 . 1 ? 1.00 0.00 1
HETATM 32 H H9 . HLCDN . 1 . 6.458 -3.375 2.661 . 1 ? 1.00 0.00 1
HETATM 33 O O4 . HLCDN . 1 . 7.474 -2.413 1.291 . 1 ? 1.00 0.00 1
HETATM 34 C C21 . HLCDN . 1 . 5.677 -4.012 0.869 . 1 ? 1.00 0.00 1
HETATM 35 H H10 . HLCDN . 1 . 4.888 -4.355 1.551 . 1 ? 1.00 0.00 1
HETATM 36 C C22 . HLCDN . 1 . 5.942 -5.117 -0.153 . 1 ? 1.00 0.00 1
HETATM 37 H H11 . HLCDN . 1 . 6.368 -4.689 -1.067 . 1 ? 1.00 0.00 1
HETATM 38 O O5 . HLCDN . 1 . 6.735 -6.159 0.341 . 1 ? 1.00 0.00 1
HETATM 39 C C23 . HLCDN . 1 . 4.533 -5.610 -0.548 . 1 ? 1.00 0.00 1
HETATM 40 C C24 . HLCDN . 1 . 3.811 -4.414 -1.154 . 1 ? 1.00 0.00 1
HETATM 41 C C25 . HLCDN . 1 . 3.840 -3.155 -0.304 . 1 ? 1.00 0.00 1
HETATM 42 H H12 . HLCDN . 1 . 3.159 -3.233 0.539 . 1 ? 1.00 0.00 1
HETATM 43 O O6 . HLCDN . 1 . 5.167 -2.905 0.124 . 1 ? 1.00 0.00 1
HETATM 44 C C26 . HLCDN . 1 . 3.416 -1.998 -1.220 . 1 ? 1.00 0.00 1
HETATM 45 C C27 . HLCDN . 1 . 2.721 -0.897 -0.473 . 1 ? 1.00 0.00 1
HETATM 46 O O7 . HLCDN . 1 . 3.063 -0.591 0.645 . 1 ? 1.00 0.00 1
HETATM 47 O O8 . HLCDN . 1 . 1.712 -0.266 -1.083 . 1 ? 1.00 0.00 1
HETATM 48 C C28 . HLCDN . 1 . 1.247 1.056 -0.710 . 1 ? 1.00 0.00 1
HETATM 49 H H13 . HLCDN . 1 . 2.100 1.694 -0.515 . 1 ? 1.00 0.00 1
HETATM 50 C C29 . HLCDN . 1 . 0.363 0.958 0.536 . 1 ? 1.00 0.00 1
HETATM 51 H H14 . HLCDN . 1 . -0.417 0.214 0.372 . 1 ? 1.00 0.00 1
HETATM 52 C C30 . HLCDN . 1 . -0.283 2.323 0.818 . 1 ? 1.00 0.00 1
HETATM 53 H H15 . HLCDN . 1 . 0.495 3.028 1.138 . 1 ? 1.00 0.00 1
HETATM 54 C C31 . HLCDN . 1 . -0.946 2.829 -0.459 . 1 ? 1.00 0.00 1
HETATM 55 H H16 . HLCDN . 1 . -0.375 3.684 -0.845 . 1 ? 1.00 0.00 1
HETATM 56 C C32 . HLCDN . 1 . -2.388 3.253 -0.274 . 1 ? 1.00 0.00 1
HETATM 57 C C33 . HLCDN . 1 . -2.744 3.846 1.063 . 1 ? 1.00 0.00 1
HETATM 58 H H17 . HLCDN . 1 . -2.722 4.934 0.984 . 1 ? 1.00 0.00 1
HETATM 59 C C34 . HLCDN . 1 . -1.795 3.433 2.193 . 1 ? 1.00 0.00 1
HETATM 60 H H18 . HLCDN . 1 . -1.044 4.183 2.420 . 1 ? 1.00 0.00 1
HETATM 61 O O9 . HLCDN . 1 . -1.226 2.159 1.870 . 1 ? 1.00 0.00 1
HETATM 62 C C35 . HLCDN . 1 . -2.778 3.171 3.381 . 1 ? 1.00 0.00 1
HETATM 63 C C36 . HLCDN . 1 . -3.997 2.652 2.607 . 1 ? 1.00 0.00 1
HETATM 64 O O10 . HLCDN . 1 . -4.077 3.465 1.430 . 1 ? 1.00 0.00 1
HETATM 65 C C37 . HLCDN . 1 . -3.761 1.177 2.217 . 1 ? 1.00 0.00 1
HETATM 66 C C38 . HLCDN . 1 . -5.224 0.650 2.071 . 1 ? 1.00 0.00 1
HETATM 67 H H19 . HLCDN . 1 . -5.302 -0.404 2.357 . 1 ? 1.00 0.00 1
HETATM 68 C C39 . HLCDN . 1 . -5.995 1.550 3.028 . 1 ? 1.00 0.00 1
HETATM 69 H H20 . HLCDN . 1 . -6.059 0.991 3.972 . 1 ? 1.00 0.00 1
HETATM 70 O O11 . HLCDN . 1 . -5.215 2.707 3.337 . 1 ? 1.00 0.00 1
HETATM 71 C C40 . HLCDN . 1 . -7.417 1.858 2.649 . 1 ? 1.00 0.00 1
HETATM 72 H H21 . HLCDN . 1 . -8.066 1.106 3.098 . 1 ? 1.00 0.00 1
HETATM 73 C C41 . HLCDN . 1 . -7.666 1.881 1.154 . 1 ? 1.00 0.00 1
HETATM 74 C C42 . HLCDN . 1 . -6.942 0.711 0.481 . 1 ? 1.00 0.00 1
HETATM 75 O O12 . HLCDN . 1 . -5.549 0.857 0.699 . 1 ? 1.00 0.00 1
HETATM 76 C C43 . HLCDN . 1 . -7.230 0.768 -1.026 . 1 ? 1.00 0.00 1
HETATM 77 C C44 . HLCDN . 1 . -6.463 -0.346 -1.728 . 1 ? 1.00 0.00 1
HETATM 78 H H22 . HLCDN . 1 . -5.406 -0.080 -1.760 . 1 ? 1.00 0.00 1
HETATM 79 C C45 . HLCDN . 1 . -6.610 -1.671 -1.031 . 1 ? 1.00 0.00 1
HETATM 80 H H23 . HLCDN . 1 . -5.758 -2.288 -1.318 . 1 ? 1.00 0.00 1
HETATM 81 C C46 . HLCDN . 1 . -6.620 -1.596 0.496 . 1 ? 1.00 0.00 1
HETATM 82 H H24 . HLCDN . 1 . -5.607 -1.560 0.896 . 1 ? 1.00 0.00 1
HETATM 83 O O13 . HLCDN . 1 . -7.423 -0.526 0.988 . 1 ? 1.00 0.00 1
HETATM 84 C C47 . HLCDN . 1 . -7.337 -2.918 0.890 . 1 ? 1.00 0.00 1
HETATM 85 C C48 . HLCDN . 1 . -8.046 -3.369 -0.399 . 1 ? 1.00 0.00 1
HETATM 86 H H25 . HLCDN . 1 . -7.655 -4.335 -0.717 . 1 ? 1.00 0.00 1
HETATM 87 O O14 . HLCDN . 1 . -7.790 -2.384 -1.411 . 1 ? 1.00 0.00 1
HETATM 88 C C49 . HLCDN . 1 . -9.552 -3.476 -0.150 . 1 ? 1.00 0.00 1
HETATM 89 H H26 . HLCDN . 1 . -9.745 -4.268 0.574 . 1 ? 1.00 0.00 1
HETATM 90 C C50 . HLCDN . 1 . -10.264 -3.803 -1.465 . 1 ? 1.00 0.00 1
HETATM 91 C C51 . HLCDN . 1 . -11.752 -4.033 -1.195 . 1 ? 1.00 0.00 1
HETATM 92 H H27 . HLCDN . 1 . -11.868 -4.806 -0.435 . 1 ? 1.00 0.00 1
HETATM 93 C C52 . HLCDN . 1 . -12.441 -4.481 -2.486 . 1 ? 1.00 0.00 1
HETATM 94 O O15 . HLCDN . 1 . -13.804 -4.808 -2.210 . 1 ? 1.00 0.00 1
HETATM 95 O O16 . HLCDN . 1 . -12.347 -2.818 -0.735 . 1 ? 1.00 0.00 1
HETATM 96 O O17 . HLCDN . 1 . -10.040 -2.234 0.360 . 1 ? 1.00 0.00 1
HETATM 97 C C53 . HLCDN . 1 . -6.983 -0.477 -3.161 . 1 ? 1.00 0.00 1
HETATM 98 C C54 . HLCDN . 1 . -7.789 3.226 3.224 . 1 ? 1.00 0.00 1
HETATM 99 O O18 . HLCDN . 1 . -0.924 1.784 -1.441 . 1 ? 1.00 0.00 1
HETATM 100 C C55 . HLCDN . 1 . 0.414 1.596 -1.879 . 1 ? 1.00 0.00 1
HETATM 101 H H28 . HLCDN . 1 . 0.399 0.793 -2.648 . 1 ? 1.00 0.00 1
HETATM 102 C C56 . HLCDN . 1 . 0.994 2.833 -2.522 . 1 ? 1.00 0.00 1
HETATM 103 C C57 . HLCDN . 1 . 1.791 3.715 -1.573 . 1 ? 1.00 0.00 1
HETATM 104 H H29 . HLCDN . 1 . 1.759 3.338 -0.557 . 1 ? 1.00 0.00 1
HETATM 105 C C58 . HLCDN . 1 . 1.199 5.109 -1.586 . 1 ? 1.00 0.00 1
HETATM 106 C C59 . HLCDN . 1 . 0.037 5.333 -2.147 . 1 ? 1.00 0.00 1
HETATM 107 O O19 . HLCDN . 1 . 3.148 3.781 -2.018 . 1 ? 1.00 0.00 1
HETATM 108 C C60 . HLCDN . 1 . 1.217 0.544 1.736 . 1 ? 1.00 0.00 1
HETATM 109 H H30 . HLCDN . 1 . 1.642 7.592 -2.583 . 1 ? 1.00 0.00 1
HETATM 110 H H31 . HLCDN . 1 . 0.429 7.696 -1.284 . 1 ? 1.00 0.00 1
HETATM 111 H H32 . HLCDN . 1 . 2.053 8.384 -1.042 . 1 ? 1.00 0.00 1
HETATM 112 H H33 . HLCDN . 1 . 3.653 6.358 -2.286 . 1 ? 1.00 0.00 1
HETATM 113 H H34 . HLCDN . 1 . 4.049 6.674 -0.581 . 1 ? 1.00 0.00 1
HETATM 114 H H35 . HLCDN . 1 . 5.527 4.141 -2.363 . 1 ? 1.00 0.00 1
HETATM 115 H H36 . HLCDN . 1 . 5.846 5.411 -1.159 . 1 ? 1.00 0.00 1
HETATM 116 H H37 . HLCDN . 1 . 6.260 3.885 0.543 . 1 ? 1.00 0.00 1
HETATM 117 H H38 . HLCDN . 1 . 5.200 2.643 -0.170 . 1 ? 1.00 0.00 1
HETATM 118 H H39 . HLCDN . 1 . 8.024 5.377 -0.819 . 1 ? 1.00 0.00 1
HETATM 119 H H40 . HLCDN . 1 . 9.680 4.957 -0.056 . 1 ? 1.00 0.00 1
HETATM 120 H H41 . HLCDN . 1 . 10.084 2.008 -0.800 . 1 ? 1.00 0.00 1
HETATM 121 H H42 . HLCDN . 1 . 9.730 2.410 0.910 . 1 ? 1.00 0.00 1
HETATM 122 H H43 . HLCDN . 1 . 9.508 0.006 -1.474 . 1 ? 1.00 0.00 1
HETATM 123 H H44 . HLCDN . 1 . 9.708 -0.614 0.181 . 1 ? 1.00 0.00 1
HETATM 124 H H45 . HLCDN . 1 . 6.942 -0.905 -0.604 . 1 ? 1.00 0.00 1
HETATM 125 H H46 . HLCDN . 1 . 7.981 -1.608 -1.868 . 1 ? 1.00 0.00 1
HETATM 126 H H47 . HLCDN . 1 . 10.330 -2.414 -0.425 . 1 ? 1.00 0.00 1
HETATM 127 H H48 . HLCDN . 1 . 9.948 -1.985 1.278 . 1 ? 1.00 0.00 1
HETATM 128 H H49 . HLCDN . 1 . 4.609 -6.412 -1.284 . 1 ? 1.00 0.00 1
HETATM 129 H H50 . HLCDN . 1 . 3.998 -5.962 0.334 . 1 ? 1.00 0.00 1
HETATM 130 H H51 . HLCDN . 1 . 4.267 -4.189 -2.118 . 1 ? 1.00 0.00 1
HETATM 131 H H52 . HLCDN . 1 . 2.771 -4.690 -1.325 . 1 ? 1.00 0.00 1
HETATM 132 H H53 . HLCDN . 1 . 4.303 -1.590 -1.706 . 1 ? 1.00 0.00 1
HETATM 133 H H54 . HLCDN . 1 . 2.743 -2.383 -1.986 . 1 ? 1.00 0.00 1
HETATM 134 H H55 . HLCDN . 1 . -2.627 3.986 -1.044 . 1 ? 1.00 0.00 1
HETATM 135 H H56 . HLCDN . 1 . -3.021 2.380 -0.436 . 1 ? 1.00 0.00 1
HETATM 136 H H57 . HLCDN . 1 . -2.387 2.412 4.059 . 1 ? 1.00 0.00 1
HETATM 137 H H58 . HLCDN . 1 . -3.011 4.093 3.914 . 1 ? 1.00 0.00 1
HETATM 138 H H59 . HLCDN . 1 . -3.224 1.105 1.271 . 1 ? 1.00 0.00 1
HETATM 139 H H60 . HLCDN . 1 . -3.231 0.645 3.006 . 1 ? 1.00 0.00 1
HETATM 140 H H61 . HLCDN . 1 . -8.736 1.800 0.965 . 1 ? 1.00 0.00 1
HETATM 141 H H62 . HLCDN . 1 . -7.297 2.819 0.740 . 1 ? 1.00 0.00 1
HETATM 142 H H63 . HLCDN . 1 . -8.299 0.638 -1.197 . 1 ? 1.00 0.00 1
HETATM 143 H H64 . HLCDN . 1 . -6.913 1.734 -1.420 . 1 ? 1.00 0.00 1
HETATM 144 H H65 . HLCDN . 1 . -6.609 -3.666 1.206 . 1 ? 1.00 0.00 1
HETATM 145 H H66 . HLCDN . 1 . -8.064 -2.737 1.682 . 1 ? 1.00 0.00 1
HETATM 146 H H67 . HLCDN . 1 . -10.145 -2.971 -2.159 . 1 ? 1.00 0.00 1
HETATM 147 H H68 . HLCDN . 1 . -9.829 -4.703 -1.899 . 1 ? 1.00 0.00 1
HETATM 148 H H69 . HLCDN . 1 . -12.402 -3.674 -3.217 . 1 ? 1.00 0.00 1
HETATM 149 H H70 . HLCDN . 1 . -11.930 -5.358 -2.885 . 1 ? 1.00 0.00 1
HETATM 150 H H71 . HLCDN . 1 . -14.200 -5.085 -3.047 . 1 ? 1.00 0.00 1
HETATM 151 H H72 . HLCDN . 1 . -12.222 -2.163 -1.435 . 1 ? 1.00 0.00 1
HETATM 152 H H73 . HLCDN . 1 . -9.850 -1.563 -0.309 . 1 ? 1.00 0.00 1
HETATM 153 H H74 . HLCDN . 1 . -6.833 0.464 -3.690 . 1 ? 1.00 0.00 1
HETATM 154 H H75 . HLCDN . 1 . -6.440 -1.272 -3.673 . 1 ? 1.00 0.00 1
HETATM 155 H H76 . HLCDN . 1 . -8.046 -0.718 -3.141 . 1 ? 1.00 0.00 1
HETATM 156 H H77 . HLCDN . 1 . -7.122 3.986 2.815 . 1 ? 1.00 0.00 1
HETATM 157 H H78 . HLCDN . 1 . -8.819 3.465 2.958 . 1 ? 1.00 0.00 1
HETATM 158 H H79 . HLCDN . 1 . -7.690 3.203 4.309 . 1 ? 1.00 0.00 1
HETATM 159 H H80 . HLCDN . 1 . 1.647 2.524 -3.339 . 1 ? 1.00 0.00 1
HETATM 160 H H81 . HLCDN . 1 . 0.178 3.422 -2.939 . 1 ? 1.00 0.00 1
HETATM 161 H H82 . HLCDN . 1 . -0.570 4.505 -2.483 . 1 ? 1.00 0.00 1
HETATM 162 H H83 . HLCDN . 1 . -0.315 6.347 -2.273 . 1 ? 1.00 0.00 1
HETATM 163 H H84 . HLCDN . 1 . 2.145 1.117 1.736 . 1 ? 1.00 0.00 1
HETATM 164 H H85 . HLCDN . 1 . 0.669 0.741 2.658 . 1 ? 1.00 0.00 1
HETATM 165 H H86 . HLCDN . 1 . 1.446 -0.519 1.670 . 1 ? 1.00 0.00 1
#
mol2
save HalichondrinB.mol2
ファイルの中身
@<TRIPOS>MOLECULE
smiles:C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)O[C@@H]9[C@H]([C@H]3[C@H](C[C@@H]4[C@H](O3)C[C@@]3(O4)C[C@H]4[C@@H](O3)[C@H](C[C@]3(O4)C[C@@H]([C@H]4[C@@H](O3)C[C@H](O4)[C@H](C[C@H](CO)O)O)C)C)O[C@H]9C[C@H](C1=C)O2)C
165 179 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 1.4894 7.5727 -1.5036 C.3 1 HLCDN 0.0000
2 C2 1.9732 6.2332 -0.9444 C.3 1 HLCDN 0.0000
3 H1 1.8216 6.2118 0.1348 H 1 HLCDN 0.0000
4 C3 3.4597 6.0543 -1.2567 C.3 1 HLCDN 0.0000
5 C4 3.8553 4.5867 -1.0763 C.3 1 HLCDN 0.0000
6 H2 3.6292 4.2673 -0.0634 H 1 HLCDN 0.0000
7 C5 5.3603 4.4503 -1.3315 C.3 1 HLCDN 0.0000
8 C6 5.9504 3.4037 -0.3849 C.3 1 HLCDN 0.0000
9 C7 7.1652 2.7517 -1.0542 C.3 1 HLCDN 0.0000
10 H3 7.1069 2.9114 -2.1342 H 1 HLCDN 0.0000
11 C8 8.4347 3.3667 -0.5219 C.2 1 HLCDN 0.0000
12 C9 8.7300 4.6416 -0.4619 C.2 1 HLCDN 0.0000
13 C10 9.2987 2.2069 -0.0705 C.3 1 HLCDN 0.0000
14 C11 8.3206 1.0241 0.0053 C.3 1 HLCDN 0.0000
15 H4 8.0259 0.8637 1.0435 H 1 HLCDN 0.0000
16 O1 7.1810 1.3589 -0.7784 O.3 1 HLCDN 0.0000
17 C12 8.9895 -0.2359 -0.5471 C.3 1 HLCDN 0.0000
18 C13 7.9316 -1.3075 -0.8209 C.3 1 HLCDN 0.0000
19 C14 8.1957 -2.5225 0.0713 C.3 1 HLCDN 0.0000
20 C15 9.6976 -2.6299 0.4355 C.3 1 HLCDN 0.0000
21 C16 9.7746 -4.1282 0.8301 C.3 1 HLCDN 0.0000
22 H5 10.7763 -4.5444 0.7712 H 1 HLCDN 0.0000
23 C17 8.7644 -4.7995 -0.1532 C.3 1 HLCDN 0.0000
24 H6 9.2516 -5.3362 -0.9727 H 1 HLCDN 0.0000
25 O2 7.9028 -3.7439 -0.6071 O.3 1 HLCDN 0.0000
26 C18 7.9743 -5.7127 0.8121 C.3 1 HLCDN 0.0000
27 H7 8.5951 -6.5739 1.1028 H 1 HLCDN 0.0000
28 C19 7.8430 -4.7462 2.0097 C.3 1 HLCDN 0.0000
29 H8 7.5322 -5.2759 2.9081 H 1 HLCDN 0.0000
30 O3 9.1840 -4.2295 2.1435 O.3 1 HLCDN 0.0000
31 C20 6.8854 -3.6259 1.6784 C.3 1 HLCDN 0.0000
32 H9 6.4576 -3.3752 2.6608 H 1 HLCDN 0.0000
33 O4 7.4738 -2.4134 1.2910 O.3 1 HLCDN 0.0000
34 C21 5.6773 -4.0120 0.8687 C.3 1 HLCDN 0.0000
35 H10 4.8885 -4.3554 1.5512 H 1 HLCDN 0.0000
36 C22 5.9418 -5.1173 -0.1531 C.3 1 HLCDN 0.0000
37 H11 6.3684 -4.6895 -1.0670 H 1 HLCDN 0.0000
38 O5 6.7354 -6.1592 0.3411 O.3 1 HLCDN 0.0000
39 C23 4.5326 -5.6104 -0.5484 C.3 1 HLCDN 0.0000
40 C24 3.8112 -4.4138 -1.1536 C.3 1 HLCDN 0.0000
41 C25 3.8399 -3.1548 -0.3041 C.3 1 HLCDN 0.0000
42 H12 3.1595 -3.2334 0.5393 H 1 HLCDN 0.0000
43 O6 5.1667 -2.9045 0.1245 O.3 1 HLCDN 0.0000
44 C26 3.4162 -1.9981 -1.2203 C.3 1 HLCDN 0.0000
45 C27 2.7212 -0.8974 -0.4727 C.2 1 HLCDN 0.0000
46 O7 3.0630 -0.5911 0.6450 O.2 1 HLCDN 0.0000
47 O8 1.7118 -0.2657 -1.0830 O.3 1 HLCDN 0.0000
48 C28 1.2468 1.0562 -0.7104 C.3 1 HLCDN 0.0000
49 H13 2.1004 1.6938 -0.5147 H 1 HLCDN 0.0000
50 C29 0.3627 0.9578 0.5365 C.3 1 HLCDN 0.0000
51 H14 -0.4166 0.2138 0.3717 H 1 HLCDN 0.0000
52 C30 -0.2835 2.3227 0.8177 C.3 1 HLCDN 0.0000
53 H15 0.4947 3.0279 1.1380 H 1 HLCDN 0.0000
54 C31 -0.9459 2.8286 -0.4593 C.3 1 HLCDN 0.0000
55 H16 -0.3749 3.6839 -0.8445 H 1 HLCDN 0.0000
56 C32 -2.3877 3.2526 -0.2738 C.3 1 HLCDN 0.0000
57 C33 -2.7435 3.8458 1.0630 C.3 1 HLCDN 0.0000
58 H17 -2.7223 4.9344 0.9843 H 1 HLCDN 0.0000
59 C34 -1.7952 3.4326 2.1931 C.3 1 HLCDN 0.0000
60 H18 -1.0437 4.1833 2.4198 H 1 HLCDN 0.0000
61 O9 -1.2255 2.1589 1.8699 O.3 1 HLCDN 0.0000
62 C35 -2.7782 3.1706 3.3815 C.3 1 HLCDN 0.0000
63 C36 -3.9974 2.6516 2.6069 C.3 1 HLCDN 0.0000
64 O10 -4.0767 3.4654 1.4296 O.3 1 HLCDN 0.0000
65 C37 -3.7613 1.1774 2.2166 C.3 1 HLCDN 0.0000
66 C38 -5.2239 0.6499 2.0711 C.3 1 HLCDN 0.0000
67 H19 -5.3021 -0.4038 2.3571 H 1 HLCDN 0.0000
68 C39 -5.9952 1.5505 3.0279 C.3 1 HLCDN 0.0000
69 H20 -6.0591 0.9914 3.9722 H 1 HLCDN 0.0000
70 O11 -5.2155 2.7066 3.3365 O.3 1 HLCDN 0.0000
71 C40 -7.4167 1.8581 2.6489 C.3 1 HLCDN 0.0000
72 H21 -8.0658 1.1061 3.0975 H 1 HLCDN 0.0000
73 C41 -7.6658 1.8805 1.1537 C.3 1 HLCDN 0.0000
74 C42 -6.9421 0.7110 0.4810 C.3 1 HLCDN 0.0000
75 O12 -5.5490 0.8567 0.6992 O.3 1 HLCDN 0.0000
76 C43 -7.2299 0.7684 -1.0257 C.3 1 HLCDN 0.0000
77 C44 -6.4626 -0.3456 -1.7283 C.3 1 HLCDN 0.0000
78 H22 -5.4059 -0.0800 -1.7604 H 1 HLCDN 0.0000
79 C45 -6.6104 -1.6714 -1.0311 C.3 1 HLCDN 0.0000
80 H23 -5.7580 -2.2877 -1.3176 H 1 HLCDN 0.0000
81 C46 -6.6205 -1.5957 0.4963 C.3 1 HLCDN 0.0000
82 H24 -5.6075 -1.5597 0.8965 H 1 HLCDN 0.0000
83 O13 -7.4226 -0.5265 0.9878 O.3 1 HLCDN 0.0000
84 C47 -7.3366 -2.9182 0.8900 C.3 1 HLCDN 0.0000
85 C48 -8.0460 -3.3685 -0.3986 C.3 1 HLCDN 0.0000
86 H25 -7.6546 -4.3348 -0.7167 H 1 HLCDN 0.0000
87 O14 -7.7900 -2.3836 -1.4107 O.3 1 HLCDN 0.0000
88 C49 -9.5518 -3.4763 -0.1501 C.3 1 HLCDN 0.0000
89 H26 -9.7449 -4.2679 0.5739 H 1 HLCDN 0.0000
90 C50 -10.2635 -3.8027 -1.4646 C.3 1 HLCDN 0.0000
91 C51 -11.7518 -4.0333 -1.1951 C.3 1 HLCDN 0.0000
92 H27 -11.8680 -4.8055 -0.4346 H 1 HLCDN 0.0000
93 C52 -12.4405 -4.4811 -2.4859 C.3 1 HLCDN 0.0000
94 O15 -13.8038 -4.8083 -2.2097 O.3 1 HLCDN 0.0000
95 O16 -12.3465 -2.8182 -0.7349 O.3 1 HLCDN 0.0000
96 O17 -10.0404 -2.2343 0.3605 O.3 1 HLCDN 0.0000
97 C53 -6.9827 -0.4774 -3.1611 C.3 1 HLCDN 0.0000
98 C54 -7.7887 3.2263 3.2240 C.3 1 HLCDN 0.0000
99 O18 -0.9245 1.7838 -1.4414 O.3 1 HLCDN 0.0000
100 C55 0.4136 1.5956 -1.8786 C.3 1 HLCDN 0.0000
101 H28 0.3990 0.7934 -2.6479 H 1 HLCDN 0.0000
102 C56 0.9944 2.8326 -2.5219 C.3 1 HLCDN 0.0000
103 C57 1.7910 3.7151 -1.5735 C.3 1 HLCDN 0.0000
104 H29 1.7587 3.3376 -0.5570 H 1 HLCDN 0.0000
105 C58 1.1991 5.1085 -1.5860 C.2 1 HLCDN 0.0000
106 C59 0.0368 5.3333 -2.1468 C.2 1 HLCDN 0.0000
107 O19 3.1485 3.7810 -2.0182 O.3 1 HLCDN 0.0000
108 C60 1.2172 0.5444 1.7364 C.3 1 HLCDN 0.0000
109 H30 1.6418 7.5923 -2.5827 H 1 HLCDN 0.0000
110 H31 0.4289 7.6963 -1.2840 H 1 HLCDN 0.0000
111 H32 2.0529 8.3837 -1.0423 H 1 HLCDN 0.0000
112 H33 3.6527 6.3576 -2.2858 H 1 HLCDN 0.0000
113 H34 4.0490 6.6741 -0.5809 H 1 HLCDN 0.0000
114 H35 5.5266 4.1410 -2.3633 H 1 HLCDN 0.0000
115 H36 5.8460 5.4107 -1.1585 H 1 HLCDN 0.0000
116 H37 6.2599 3.8846 0.5430 H 1 HLCDN 0.0000
117 H38 5.2005 2.6425 -0.1699 H 1 HLCDN 0.0000
118 H39 8.0239 5.3767 -0.8188 H 1 HLCDN 0.0000
119 H40 9.6795 4.9574 -0.0556 H 1 HLCDN 0.0000
120 H41 10.0838 2.0080 -0.8001 H 1 HLCDN 0.0000
121 H42 9.7302 2.4100 0.9096 H 1 HLCDN 0.0000
122 H43 9.5084 0.0062 -1.4745 H 1 HLCDN 0.0000
123 H44 9.7078 -0.6135 0.1807 H 1 HLCDN 0.0000
124 H45 6.9421 -0.9052 -0.6037 H 1 HLCDN 0.0000
125 H46 7.9806 -1.6076 -1.8676 H 1 HLCDN 0.0000
126 H47 10.3303 -2.4141 -0.4254 H 1 HLCDN 0.0000
127 H48 9.9479 -1.9852 1.2780 H 1 HLCDN 0.0000
128 H49 4.6095 -6.4115 -1.2835 H 1 HLCDN 0.0000
129 H50 3.9983 -5.9617 0.3344 H 1 HLCDN 0.0000
130 H51 4.2668 -4.1888 -2.1179 H 1 HLCDN 0.0000
131 H52 2.7707 -4.6898 -1.3250 H 1 HLCDN 0.0000
132 H53 4.3027 -1.5897 -1.7055 H 1 HLCDN 0.0000
133 H54 2.7433 -2.3834 -1.9864 H 1 HLCDN 0.0000
134 H55 -2.6265 3.9862 -1.0439 H 1 HLCDN 0.0000
135 H56 -3.0206 2.3802 -0.4361 H 1 HLCDN 0.0000
136 H57 -2.3870 2.4117 4.0590 H 1 HLCDN 0.0000
137 H58 -3.0106 4.0930 3.9138 H 1 HLCDN 0.0000
138 H59 -3.2241 1.1049 1.2710 H 1 HLCDN 0.0000
139 H60 -3.2307 0.6446 3.0057 H 1 HLCDN 0.0000
140 H61 -8.7362 1.7995 0.9646 H 1 HLCDN 0.0000
141 H62 -7.2971 2.8192 0.7402 H 1 HLCDN 0.0000
142 H63 -8.2985 0.6385 -1.1972 H 1 HLCDN 0.0000
143 H64 -6.9129 1.7337 -1.4203 H 1 HLCDN 0.0000
144 H65 -6.6091 -3.6660 1.2056 H 1 HLCDN 0.0000
145 H66 -8.0636 -2.7368 1.6816 H 1 HLCDN 0.0000
146 H67 -10.1446 -2.9706 -2.1585 H 1 HLCDN 0.0000
147 H68 -9.8292 -4.7031 -1.8991 H 1 HLCDN 0.0000
148 H69 -12.4015 -3.6740 -3.2174 H 1 HLCDN 0.0000
149 H70 -11.9300 -5.3578 -2.8847 H 1 HLCDN 0.0000
150 H71 -14.2001 -5.0848 -3.0473 H 1 HLCDN 0.0000
151 H72 -12.2219 -2.1632 -1.4353 H 1 HLCDN 0.0000
152 H73 -9.8502 -1.5628 -0.3088 H 1 HLCDN 0.0000
153 H74 -6.8331 0.4638 -3.6901 H 1 HLCDN 0.0000
154 H75 -6.4401 -1.2722 -3.6730 H 1 HLCDN 0.0000
155 H76 -8.0457 -0.7179 -3.1411 H 1 HLCDN 0.0000
156 H77 -7.1225 3.9857 2.8149 H 1 HLCDN 0.0000
157 H78 -8.8185 3.4646 2.9576 H 1 HLCDN 0.0000
158 H79 -7.6903 3.2031 4.3093 H 1 HLCDN 0.0000
159 H80 1.6472 2.5242 -3.3386 H 1 HLCDN 0.0000
160 H81 0.1779 3.4217 -2.9395 H 1 HLCDN 0.0000
161 H82 -0.5698 4.5054 -2.4829 H 1 HLCDN 0.0000
162 H83 -0.3149 6.3467 -2.2730 H 1 HLCDN 0.0000
163 H84 2.1450 1.1165 1.7361 H 1 HLCDN 0.0000
164 H85 0.6692 0.7412 2.6578 H 1 HLCDN 0.0000
165 H86 1.4463 -0.5192 1.6700 H 1 HLCDN 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 5 6 1
6 5 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 9 11 1
11 11 12 2
12 11 13 1
13 13 14 1
14 14 15 1
15 14 16 1
16 9 16 1
17 14 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 21 23 1
24 23 24 1
25 23 25 1
26 19 25 1
27 23 26 1
28 26 27 1
29 26 28 1
30 28 29 1
31 28 30 1
32 21 30 1
33 28 31 1
34 31 32 1
35 31 33 1
36 19 33 1
37 31 34 1
38 34 35 1
39 34 36 1
40 36 37 1
41 36 38 1
42 26 38 1
43 36 39 1
44 39 40 1
45 40 41 1
46 41 42 1
47 41 43 1
48 34 43 1
49 41 44 1
50 44 45 1
51 45 46 2
52 45 47 1
53 47 48 1
54 48 49 1
55 48 50 1
56 50 51 1
57 50 52 1
58 52 53 1
59 52 54 1
60 54 55 1
61 54 56 1
62 56 57 1
63 57 58 1
64 57 59 1
65 59 60 1
66 59 61 1
67 52 61 1
68 59 62 1
69 62 63 1
70 63 64 1
71 57 64 1
72 63 65 1
73 65 66 1
74 66 67 1
75 66 68 1
76 68 69 1
77 68 70 1
78 63 70 1
79 68 71 1
80 71 72 1
81 71 73 1
82 73 74 1
83 74 75 1
84 66 75 1
85 74 76 1
86 76 77 1
87 77 78 1
88 77 79 1
89 79 80 1
90 79 81 1
91 81 82 1
92 81 83 1
93 74 83 1
94 81 84 1
95 84 85 1
96 85 86 1
97 85 87 1
98 79 87 1
99 85 88 1
100 88 89 1
101 88 90 1
102 90 91 1
103 91 92 1
104 91 93 1
105 93 94 1
106 91 95 1
107 88 96 1
108 77 97 1
109 71 98 1
110 54 99 1
111 99 100 1
112 100 101 1
113 48 100 1
114 100 102 1
115 102 103 1
116 103 104 1
117 103 105 1
118 2 105 1
119 105 106 2
120 103 107 1
121 5 107 1
122 50 108 1
123 1 109 1
124 1 110 1
125 1 111 1
126 4 112 1
127 4 113 1
128 7 114 1
129 7 115 1
130 8 116 1
131 8 117 1
132 12 118 1
133 12 119 1
134 13 120 1
135 13 121 1
136 17 122 1
137 17 123 1
138 18 124 1
139 18 125 1
140 20 126 1
141 20 127 1
142 39 128 1
143 39 129 1
144 40 130 1
145 40 131 1
146 44 132 1
147 44 133 1
148 56 134 1
149 56 135 1
150 62 136 1
151 62 137 1
152 65 138 1
153 65 139 1
154 73 140 1
155 73 141 1
156 76 142 1
157 76 143 1
158 84 144 1
159 84 145 1
160 90 146 1
161 90 147 1
162 93 148 1
163 93 149 1
164 94 150 1
165 95 151 1
166 96 152 1
167 97 153 1
168 97 154 1
169 97 155 1
170 98 156 1
171 98 157 1
172 98 158 1
173 102 159 1
174 102 160 1
175 106 161 1
176 106 162 1
177 108 163 1
178 108 164 1
179 108 165 1
@<TRIPOS>SUBSTRUCTURE
1 HLCDN 1 RESIDUE 4 A HLCDN 0 ROOT
@<TRIPOS>MOLECULE
smiles:C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)O[C@@H]9[C@H]([C@H]3[C@H](C[C@@H]4[C@H](O3)C[C@@]3(O4)C[C@H]4[C@@H](O3)[C@H](C[C@]3(O4)C[C@@H]([C@H]4[C@@H](O3)C[C@H](O4)[C@H](C[C@H](CO)O)O)C)C)O[C@H]9C[C@H](C1=C)O2)C
165 179 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 1.4894 7.5727 -1.5036 C.3 1 HLCDN 0.0000
2 C2 1.9732 6.2332 -0.9444 C.3 1 HLCDN 0.0000
3 H1 1.8216 6.2118 0.1348 H 1 HLCDN 0.0000
4 C3 3.4597 6.0543 -1.2567 C.3 1 HLCDN 0.0000
5 C4 3.8553 4.5867 -1.0763 C.3 1 HLCDN 0.0000
6 H2 3.6292 4.2673 -0.0634 H 1 HLCDN 0.0000
7 C5 5.3603 4.4503 -1.3315 C.3 1 HLCDN 0.0000
8 C6 5.9504 3.4037 -0.3849 C.3 1 HLCDN 0.0000
9 C7 7.1652 2.7517 -1.0542 C.3 1 HLCDN 0.0000
10 H3 7.1069 2.9114 -2.1342 H 1 HLCDN 0.0000
11 C8 8.4347 3.3667 -0.5219 C.2 1 HLCDN 0.0000
12 C9 8.7300 4.6416 -0.4619 C.2 1 HLCDN 0.0000
13 C10 9.2987 2.2069 -0.0705 C.3 1 HLCDN 0.0000
14 C11 8.3206 1.0241 0.0053 C.3 1 HLCDN 0.0000
15 H4 8.0259 0.8637 1.0435 H 1 HLCDN 0.0000
16 O1 7.1810 1.3589 -0.7784 O.3 1 HLCDN 0.0000
17 C12 8.9895 -0.2359 -0.5471 C.3 1 HLCDN 0.0000
18 C13 7.9316 -1.3075 -0.8209 C.3 1 HLCDN 0.0000
19 C14 8.1957 -2.5225 0.0713 C.3 1 HLCDN 0.0000
20 C15 9.6976 -2.6299 0.4355 C.3 1 HLCDN 0.0000
21 C16 9.7746 -4.1282 0.8301 C.3 1 HLCDN 0.0000
22 H5 10.7763 -4.5444 0.7712 H 1 HLCDN 0.0000
23 C17 8.7644 -4.7995 -0.1532 C.3 1 HLCDN 0.0000
24 H6 9.2516 -5.3362 -0.9727 H 1 HLCDN 0.0000
25 O2 7.9028 -3.7439 -0.6071 O.3 1 HLCDN 0.0000
26 C18 7.9743 -5.7127 0.8121 C.3 1 HLCDN 0.0000
27 H7 8.5951 -6.5739 1.1028 H 1 HLCDN 0.0000
28 C19 7.8430 -4.7462 2.0097 C.3 1 HLCDN 0.0000
29 H8 7.5322 -5.2759 2.9081 H 1 HLCDN 0.0000
30 O3 9.1840 -4.2295 2.1435 O.3 1 HLCDN 0.0000
31 C20 6.8854 -3.6259 1.6784 C.3 1 HLCDN 0.0000
32 H9 6.4576 -3.3752 2.6608 H 1 HLCDN 0.0000
33 O4 7.4738 -2.4134 1.2910 O.3 1 HLCDN 0.0000
34 C21 5.6773 -4.0120 0.8687 C.3 1 HLCDN 0.0000
35 H10 4.8885 -4.3554 1.5512 H 1 HLCDN 0.0000
36 C22 5.9418 -5.1173 -0.1531 C.3 1 HLCDN 0.0000
37 H11 6.3684 -4.6895 -1.0670 H 1 HLCDN 0.0000
38 O5 6.7354 -6.1592 0.3411 O.3 1 HLCDN 0.0000
39 C23 4.5326 -5.6104 -0.5484 C.3 1 HLCDN 0.0000
40 C24 3.8112 -4.4138 -1.1536 C.3 1 HLCDN 0.0000
41 C25 3.8399 -3.1548 -0.3041 C.3 1 HLCDN 0.0000
42 H12 3.1595 -3.2334 0.5393 H 1 HLCDN 0.0000
43 O6 5.1667 -2.9045 0.1245 O.3 1 HLCDN 0.0000
44 C26 3.4162 -1.9981 -1.2203 C.3 1 HLCDN 0.0000
45 C27 2.7212 -0.8974 -0.4727 C.2 1 HLCDN 0.0000
46 O7 3.0630 -0.5911 0.6450 O.2 1 HLCDN 0.0000
47 O8 1.7118 -0.2657 -1.0830 O.3 1 HLCDN 0.0000
48 C28 1.2468 1.0562 -0.7104 C.3 1 HLCDN 0.0000
49 H13 2.1004 1.6938 -0.5147 H 1 HLCDN 0.0000
50 C29 0.3627 0.9578 0.5365 C.3 1 HLCDN 0.0000
51 H14 -0.4166 0.2138 0.3717 H 1 HLCDN 0.0000
52 C30 -0.2835 2.3227 0.8177 C.3 1 HLCDN 0.0000
53 H15 0.4947 3.0279 1.1380 H 1 HLCDN 0.0000
54 C31 -0.9459 2.8286 -0.4593 C.3 1 HLCDN 0.0000
55 H16 -0.3749 3.6839 -0.8445 H 1 HLCDN 0.0000
56 C32 -2.3877 3.2526 -0.2738 C.3 1 HLCDN 0.0000
57 C33 -2.7435 3.8458 1.0630 C.3 1 HLCDN 0.0000
58 H17 -2.7223 4.9344 0.9843 H 1 HLCDN 0.0000
59 C34 -1.7952 3.4326 2.1931 C.3 1 HLCDN 0.0000
60 H18 -1.0437 4.1833 2.4198 H 1 HLCDN 0.0000
61 O9 -1.2255 2.1589 1.8699 O.3 1 HLCDN 0.0000
62 C35 -2.7782 3.1706 3.3815 C.3 1 HLCDN 0.0000
63 C36 -3.9974 2.6516 2.6069 C.3 1 HLCDN 0.0000
64 O10 -4.0767 3.4654 1.4296 O.3 1 HLCDN 0.0000
65 C37 -3.7613 1.1774 2.2166 C.3 1 HLCDN 0.0000
66 C38 -5.2239 0.6499 2.0711 C.3 1 HLCDN 0.0000
67 H19 -5.3021 -0.4038 2.3571 H 1 HLCDN 0.0000
68 C39 -5.9952 1.5505 3.0279 C.3 1 HLCDN 0.0000
69 H20 -6.0591 0.9914 3.9722 H 1 HLCDN 0.0000
70 O11 -5.2155 2.7066 3.3365 O.3 1 HLCDN 0.0000
71 C40 -7.4167 1.8581 2.6489 C.3 1 HLCDN 0.0000
72 H21 -8.0658 1.1061 3.0975 H 1 HLCDN 0.0000
73 C41 -7.6658 1.8805 1.1537 C.3 1 HLCDN 0.0000
74 C42 -6.9421 0.7110 0.4810 C.3 1 HLCDN 0.0000
75 O12 -5.5490 0.8567 0.6992 O.3 1 HLCDN 0.0000
76 C43 -7.2299 0.7684 -1.0257 C.3 1 HLCDN 0.0000
77 C44 -6.4626 -0.3456 -1.7283 C.3 1 HLCDN 0.0000
78 H22 -5.4059 -0.0800 -1.7604 H 1 HLCDN 0.0000
79 C45 -6.6104 -1.6714 -1.0311 C.3 1 HLCDN 0.0000
80 H23 -5.7580 -2.2877 -1.3176 H 1 HLCDN 0.0000
81 C46 -6.6205 -1.5957 0.4963 C.3 1 HLCDN 0.0000
82 H24 -5.6075 -1.5597 0.8965 H 1 HLCDN 0.0000
83 O13 -7.4226 -0.5265 0.9878 O.3 1 HLCDN 0.0000
84 C47 -7.3366 -2.9182 0.8900 C.3 1 HLCDN 0.0000
85 C48 -8.0460 -3.3685 -0.3986 C.3 1 HLCDN 0.0000
86 H25 -7.6546 -4.3348 -0.7167 H 1 HLCDN 0.0000
87 O14 -7.7900 -2.3836 -1.4107 O.3 1 HLCDN 0.0000
88 C49 -9.5518 -3.4763 -0.1501 C.3 1 HLCDN 0.0000
89 H26 -9.7449 -4.2679 0.5739 H 1 HLCDN 0.0000
90 C50 -10.2635 -3.8027 -1.4646 C.3 1 HLCDN 0.0000
91 C51 -11.7518 -4.0333 -1.1951 C.3 1 HLCDN 0.0000
92 H27 -11.8680 -4.8055 -0.4346 H 1 HLCDN 0.0000
93 C52 -12.4405 -4.4811 -2.4859 C.3 1 HLCDN 0.0000
94 O15 -13.8038 -4.8083 -2.2097 O.3 1 HLCDN 0.0000
95 O16 -12.3465 -2.8182 -0.7349 O.3 1 HLCDN 0.0000
96 O17 -10.0404 -2.2343 0.3605 O.3 1 HLCDN 0.0000
97 C53 -6.9827 -0.4774 -3.1611 C.3 1 HLCDN 0.0000
98 C54 -7.7887 3.2263 3.2240 C.3 1 HLCDN 0.0000
99 O18 -0.9245 1.7838 -1.4414 O.3 1 HLCDN 0.0000
100 C55 0.4136 1.5956 -1.8786 C.3 1 HLCDN 0.0000
101 H28 0.3990 0.7934 -2.6479 H 1 HLCDN 0.0000
102 C56 0.9944 2.8326 -2.5219 C.3 1 HLCDN 0.0000
103 C57 1.7910 3.7151 -1.5735 C.3 1 HLCDN 0.0000
104 H29 1.7587 3.3376 -0.5570 H 1 HLCDN 0.0000
105 C58 1.1991 5.1085 -1.5860 C.2 1 HLCDN 0.0000
106 C59 0.0368 5.3333 -2.1468 C.2 1 HLCDN 0.0000
107 O19 3.1485 3.7810 -2.0182 O.3 1 HLCDN 0.0000
108 C60 1.2172 0.5444 1.7364 C.3 1 HLCDN 0.0000
109 H30 1.6418 7.5923 -2.5827 H 1 HLCDN 0.0000
110 H31 0.4289 7.6963 -1.2840 H 1 HLCDN 0.0000
111 H32 2.0529 8.3837 -1.0423 H 1 HLCDN 0.0000
112 H33 3.6527 6.3576 -2.2858 H 1 HLCDN 0.0000
113 H34 4.0490 6.6741 -0.5809 H 1 HLCDN 0.0000
114 H35 5.5266 4.1410 -2.3633 H 1 HLCDN 0.0000
115 H36 5.8460 5.4107 -1.1585 H 1 HLCDN 0.0000
116 H37 6.2599 3.8846 0.5430 H 1 HLCDN 0.0000
117 H38 5.2005 2.6425 -0.1699 H 1 HLCDN 0.0000
118 H39 8.0239 5.3767 -0.8188 H 1 HLCDN 0.0000
119 H40 9.6795 4.9574 -0.0556 H 1 HLCDN 0.0000
120 H41 10.0838 2.0080 -0.8001 H 1 HLCDN 0.0000
121 H42 9.7302 2.4100 0.9096 H 1 HLCDN 0.0000
122 H43 9.5084 0.0062 -1.4745 H 1 HLCDN 0.0000
123 H44 9.7078 -0.6135 0.1807 H 1 HLCDN 0.0000
124 H45 6.9421 -0.9052 -0.6037 H 1 HLCDN 0.0000
125 H46 7.9806 -1.6076 -1.8676 H 1 HLCDN 0.0000
126 H47 10.3303 -2.4141 -0.4254 H 1 HLCDN 0.0000
127 H48 9.9479 -1.9852 1.2780 H 1 HLCDN 0.0000
128 H49 4.6095 -6.4115 -1.2835 H 1 HLCDN 0.0000
129 H50 3.9983 -5.9617 0.3344 H 1 HLCDN 0.0000
130 H51 4.2668 -4.1888 -2.1179 H 1 HLCDN 0.0000
131 H52 2.7707 -4.6898 -1.3250 H 1 HLCDN 0.0000
132 H53 4.3027 -1.5897 -1.7055 H 1 HLCDN 0.0000
133 H54 2.7433 -2.3834 -1.9864 H 1 HLCDN 0.0000
134 H55 -2.6265 3.9862 -1.0439 H 1 HLCDN 0.0000
135 H56 -3.0206 2.3802 -0.4361 H 1 HLCDN 0.0000
136 H57 -2.3870 2.4117 4.0590 H 1 HLCDN 0.0000
137 H58 -3.0106 4.0930 3.9138 H 1 HLCDN 0.0000
138 H59 -3.2241 1.1049 1.2710 H 1 HLCDN 0.0000
139 H60 -3.2307 0.6446 3.0057 H 1 HLCDN 0.0000
140 H61 -8.7362 1.7995 0.9646 H 1 HLCDN 0.0000
141 H62 -7.2971 2.8192 0.7402 H 1 HLCDN 0.0000
142 H63 -8.2985 0.6385 -1.1972 H 1 HLCDN 0.0000
143 H64 -6.9129 1.7337 -1.4203 H 1 HLCDN 0.0000
144 H65 -6.6091 -3.6660 1.2056 H 1 HLCDN 0.0000
145 H66 -8.0636 -2.7368 1.6816 H 1 HLCDN 0.0000
146 H67 -10.1446 -2.9706 -2.1585 H 1 HLCDN 0.0000
147 H68 -9.8292 -4.7031 -1.8991 H 1 HLCDN 0.0000
148 H69 -12.4015 -3.6740 -3.2174 H 1 HLCDN 0.0000
149 H70 -11.9300 -5.3578 -2.8847 H 1 HLCDN 0.0000
150 H71 -14.2001 -5.0848 -3.0473 H 1 HLCDN 0.0000
151 H72 -12.2219 -2.1632 -1.4353 H 1 HLCDN 0.0000
152 H73 -9.8502 -1.5628 -0.3088 H 1 HLCDN 0.0000
153 H74 -6.8331 0.4638 -3.6901 H 1 HLCDN 0.0000
154 H75 -6.4401 -1.2722 -3.6730 H 1 HLCDN 0.0000
155 H76 -8.0457 -0.7179 -3.1411 H 1 HLCDN 0.0000
156 H77 -7.1225 3.9857 2.8149 H 1 HLCDN 0.0000
157 H78 -8.8185 3.4646 2.9576 H 1 HLCDN 0.0000
158 H79 -7.6903 3.2031 4.3093 H 1 HLCDN 0.0000
159 H80 1.6472 2.5242 -3.3386 H 1 HLCDN 0.0000
160 H81 0.1779 3.4217 -2.9395 H 1 HLCDN 0.0000
161 H82 -0.5698 4.5054 -2.4829 H 1 HLCDN 0.0000
162 H83 -0.3149 6.3467 -2.2730 H 1 HLCDN 0.0000
163 H84 2.1450 1.1165 1.7361 H 1 HLCDN 0.0000
164 H85 0.6692 0.7412 2.6578 H 1 HLCDN 0.0000
165 H86 1.4463 -0.5192 1.6700 H 1 HLCDN 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 5 6 1
6 5 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 9 11 1
11 11 12 2
12 11 13 1
13 13 14 1
14 14 15 1
15 14 16 1
16 9 16 1
17 14 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 21 23 1
24 23 24 1
25 23 25 1
26 19 25 1
27 23 26 1
28 26 27 1
29 26 28 1
30 28 29 1
31 28 30 1
32 21 30 1
33 28 31 1
34 31 32 1
35 31 33 1
36 19 33 1
37 31 34 1
38 34 35 1
39 34 36 1
40 36 37 1
41 36 38 1
42 26 38 1
43 36 39 1
44 39 40 1
45 40 41 1
46 41 42 1
47 41 43 1
48 34 43 1
49 41 44 1
50 44 45 1
51 45 46 2
52 45 47 1
53 47 48 1
54 48 49 1
55 48 50 1
56 50 51 1
57 50 52 1
58 52 53 1
59 52 54 1
60 54 55 1
61 54 56 1
62 56 57 1
63 57 58 1
64 57 59 1
65 59 60 1
66 59 61 1
67 52 61 1
68 59 62 1
69 62 63 1
70 63 64 1
71 57 64 1
72 63 65 1
73 65 66 1
74 66 67 1
75 66 68 1
76 68 69 1
77 68 70 1
78 63 70 1
79 68 71 1
80 71 72 1
81 71 73 1
82 73 74 1
83 74 75 1
84 66 75 1
85 74 76 1
86 76 77 1
87 77 78 1
88 77 79 1
89 79 80 1
90 79 81 1
91 81 82 1
92 81 83 1
93 74 83 1
94 81 84 1
95 84 85 1
96 85 86 1
97 85 87 1
98 79 87 1
99 85 88 1
100 88 89 1
101 88 90 1
102 90 91 1
103 91 92 1
104 91 93 1
105 93 94 1
106 91 95 1
107 88 96 1
108 77 97 1
109 71 98 1
110 54 99 1
111 99 100 1
112 100 101 1
113 48 100 1
114 100 102 1
115 102 103 1
116 103 104 1
117 103 105 1
118 2 105 1
119 105 106 2
120 103 107 1
121 5 107 1
122 50 108 1
123 1 109 1
124 1 110 1
125 1 111 1
126 4 112 1
127 4 113 1
128 7 114 1
129 7 115 1
130 8 116 1
131 8 117 1
132 12 118 1
133 12 119 1
134 13 120 1
135 13 121 1
136 17 122 1
137 17 123 1
138 18 124 1
139 18 125 1
140 20 126 1
141 20 127 1
142 39 128 1
143 39 129 1
144 40 130 1
145 40 131 1
146 44 132 1
147 44 133 1
148 56 134 1
149 56 135 1
150 62 136 1
151 62 137 1
152 65 138 1
153 65 139 1
154 73 140 1
155 73 141 1
156 76 142 1
157 76 143 1
158 84 144 1
159 84 145 1
160 90 146 1
161 90 147 1
162 93 148 1
163 93 149 1
164 94 150 1
165 95 151 1
166 96 152 1
167 97 153 1
168 97 154 1
169 97 155 1
170 98 156 1
171 98 157 1
172 98 158 1
173 102 159 1
174 102 160 1
175 106 161 1
176 106 162 1
177 108 163 1
178 108 164 1
179 108 165 1
@<TRIPOS>SUBSTRUCTURE
1 HLCDN 1 RESIDUE 4 A HLCDN 0 ROOT
resNum trueとすることで残機番号を入れられる。
終わりに
いかがでしょうか、chimeraxはpymolよりも遥かに高機能で素晴らしいViewerです（思想強）
ただ、高機能すぎて全部を把握するのは少し難しいところはありますので、色々いじくりながら感覚で身につけていきましょう！！
わからない時はUser guideをChat-GPTに投げて訊いたりするのもありです！！