65711057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 7 7 9 16 20 16 17 24 13 9 10 11 12 14 18 15 19 17 21 14 15 22 23 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -4.1158 -4.0421 5.0388 5.0038 -1.947 -4.0067 4.4136 0.2052 -1.2695 0.9212 0.8838 -1.9333 2.994 2.3155 2.2782 -3.3215 -3.4182 0.4101 0.342 -1.4047 -1.4333 2.8402 2.7731 -5.0219 2.5882 -2.2628 -0.6958 0.8207 1.0701 -0.0127 0.0469 -0.0598 -0.0979 -0.8767 0.7924 -1.2318 0.0106 -0.8415 0.8275 1.1573 -1.2347 -1.5438 1.4333 1.9052 -2.1669 -1.4909 1.5029 0.0269 -0.6105 0.5403 -0.7988 0.7881 -0.26 0.0059 -0.0039 0.0072 0.0124 -0.868 0.8784 0.2876 -0.0005 -0.8719 0.8746 -0.2744 0.2935 -1.5582 1.5699 -0.4626 0.5159 -1.568 1.5678 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EAABD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.4478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.795 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334574620748944277 10608611 8 18341889701726017569 10646746 165 18409165497940076436 10680689 15 18261399948613836513 10912923 1 17313103068695713288 11471102 20 17632574942548382736 11796584 16 18336829663664156850 12236239 1 16732701649374837131 12403259 415 18201999954041863504 12500047 106 18336542729530071399 13167823 11 18186798071964161898 13214271 11 18413384341467863509 13675066 3 18202560709377454346 13760787 19 18114462266934439298 13760787 5 16343705435111113416 14508225 48 18264194985304104613 15219456 202 18273215287543943271 15375358 24 18273210863685430420 15653759 3 18410292531686519899 17844677 252 18336553789050123288 18186145 218 18200604609092479351 19026448 4 18342176665718028422 19026448 5 17603585227412565354 1986462 14 18408042918143082999 200 152 16630521826239980553 20279233 1 18272092686377764351 20645477 56 18335423409798372101 20645477 70 17346037753736204198 21065201 7 18335135388779552802 21426921 1 18334295379582034103 22094290 60 18334859445731164699 2306618 200 18343310262575674137 23175994 123 17632582651471574945 23402539 116 18186514410547916942 23402655 69 17702938124474814981 23493267 7 18410286978557621993 23557571 272 18410301289256939293 23559900 14 18268712710646602374 3545911 37 18339646646286184541 4214541 1 18408886217681149961 474 4 16155410890526220124 5104073 3 18341612594736101634 573450 72 18040704853605267210 77492 1 16805323292809261859 77779 3 18408041818805534960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.15 9.99 1.89 0.9 5.35 0.24 -0.02 1.45 -0.35 -3.22 -0.03 0.41 0.04 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 683.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.38 10 -0.15 11 -0.15 12 -0.14 13 0.13 14 -0.15 15 -0.15 16 0.5 17 0.62 18 0.15 19 0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.37 3 -0.52 4 -0.52 5 -0.54 6 -0.49 7 0.91 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 9 12 16 17 rings 6 8 10 11 13 14 15 rings 17 0 0 0 0 0 0 0 1 9