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[H:12][C:3]1=[C:5]([N:7]([C:11]([C:6](=[C:4]1[O:1][C:8]([H:14])([H:15])[H:16])[O:2][C:9]([H:17])([H:18])[H:19])([H:23])[H:24])[C:10]([H:20])([H:21])[H:22])[H:13] | [
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[H:36][c:14]1[c:15]([c:19]([c:17]([c:20]([c:16]1[H:38])[N:22]([H:41])[C:7](=[O:2])[C:30]([H:59])([H:60])[C:27]([H:50])([H:51])[H:52])[H:39])[c:12]2[c:18]3[c:13]([n:5][c:11]([n:4]2)[H:35])[N:21]([C:10](=[C:9]3[H:33])[H:34])[H:40])[H:37].[H:62][C@@:32]([C:8](=[O:3])[N:23]([H:42])[C:26]([H:47])([H:48])[H:49])([C:31]([H:61... | [
-6.287567138671875,
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0.037622999399900436,
3.711766004562378,
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3.732058048248291,
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5.45384407043457,
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-0.2925... | [
-909116.8125
] | [
-8.0548677444458,
3.1890926361083984,
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10.235384941101074,
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12.090344429016113,
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5.734733581542969,
-1.6537519693374634,
22.916648864746094,
5.413878917694092,
9.3513364... |
[H:14][C:7]([H:15])([H:16])[C:4]1=[C:5]([C@@:11]([N:6]([C:3]1=[O:1])[H:13])([C:9]([H:20])([H:21])[H:22])[O:2][H:12])[C:10]([H:23])([H:24])[C:8]([H:17])([H:18])[H:19] | [
-1.5737019777297974,
0.8641960024833679,
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1.559757947921753,
2.5655269622802734,
0.41172999143600464,
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0.9505509734153748,
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0.5532240271568298,
0.44303300976753235,
... | [
-324941.875
] | [
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48.96354675292969,
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55.39915084838867,
92.40673828125,
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-53.7518081... |
[H:21][C:8]1([C@:10]([C:9]([C:11]([O:4][C:7]1([H:19])[H:20])([C:5]([H:13])([H:14])[H:15])[C:6]([H:16])([H:17])[H:18])([H:23])[H:24])([C:2]#[N:1])[O:3][H:12])[H:22] | [
-0.8993790149688721,
0.07909400016069412,
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0.6019250154495239,
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1.5951390266418457,
0.2189909964799881,
1.6844340562820435,
-0.47012901306152344,
-0.7454410195350647,
1.... | [
-324923.78125
] | [
57.75817108154297,
46.712799072265625,
56.12398910522461,
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17.090490341186523,
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-20.267475128173828,
-19.05727577... |
[H:14][C:3]1=[C:4]([N:7]([C:6](=[C:5]1[C:8]([H:16])([H:17])[O:1][H:12])[C:11]([H:23])([H:24])[C:10]([H:21])([H:22])[O:2][H:13])[C:9]([H:18])([H:19])[H:20])[H:15] | [
-0.761247992515564,
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0.09844599664211273,
0.43894198536872864,
-0.07271499931812286,
... | [
-324910.8125
] | [
-98.57134246826172,
-81.06665802001953,
4.6153483390808105,
9.55589771270752,
43.79867935180664,
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10.711822509765625,
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-17.77437400817871,
41.757904052734375,
8.09704303741455,
3.003957509994507,
-51.406948089... |
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