21145476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 10 5 11 13 20 3 1 11 2 12 10 21 2 1 12 1 4 11 22 1 1 13 1 10 14 23 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 25 26 27 28 29 30 31 32 33 -1.8968 -2.0028 -4.2049 0.3019 -3.8244 1.6231 1.9775 4.2301 4.6473 -2.7402 -1.5679 -0.927 -3.1383 -3.9035 1.5805 0.3794 2.3842 3.7575 3.3241 -2.3613 -0.8903 -0.6716 -3.7077 -3.298 -4.8405 -4.5576 -3.4861 -1.2096 -0.4944 -4.6903 3.7375 4.2971 5.6408 -0.4892 2.5916 -2.0763 -0.1704 1.2562 -1.7246 1.4288 0.6642 -1.4107 0.5093 1.3627 0.4998 -0.2087 -1.5017 0.2838 -1.38 -0.6939 -0.4723 1.5314 -0.2279 1.6154 1.0806 0.4501 -2.2241 -1.324 0.6171 1.7276 3.0659 -1.9642 -2.9016 2.4301 -2.2591 -1.2265 0.965 0.0532 1.3339 0.1327 -1.6045 -0.7663 0.8642 0.3189 -0.7982 -0.9916 -0.5277 0.5622 0.2929 0.0727 0.289 -0.5055 -0.2752 -0.2474 0.8319 -1.7119 -1.3504 1.4561 0.9621 -0.4845 -0.4632 -1.9076 -2.4421 0.3563 -0.76 1.164 1.277 -1.222 -0.7666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0142A78400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.299 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340483383240895216 11615757 297 17775566442076940354 12032990 46 18342744000922788186 12236239 1 16272208596076720539 12403259 226 18413106160804895656 12403259 415 18411701010666980864 12916754 54 18341899601282457714 13296908 3 18411134749230262921 13583140 156 17678427909951940192 14289901 80 17748829613576771386 15219456 202 18412259545203981393 15653759 3 18260268542416521504 16945 1 18201995508645054502 17844478 74 18413110580194263993 18175812 5 18409444782478185149 18186145 218 18410855434516672224 19141452 34 18269280217908750651 19422 9 15195279863119232485 200 152 17489297569062991949 20645477 56 18114462237355107933 20645477 70 17988353784933913110 20681677 76 18409724079954059648 21065201 7 17895186697240105570 21079973 296 18261393403268566499 221490 88 18342461417855201150 23402539 116 18040710381186063223 23557571 272 18260552216827872967 23559900 14 18261104124367816962 2871803 45 18409161134559557607 3268164 11 17603576452778822135 4028521 119 18189322486242333573 474 4 15983104202786421928 5104073 3 18342457015365874682 6049 1 18411702075539418864 77492 1 16200151005996266808 9709674 26 18198622142514912631 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.52 8.57 2.05 1.07 1.44 0.26 -0.07 -1.78 -0.18 -0.75 0.05 -0.72 0 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.258 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 22 15 13 6 23 11 10 14 19 5 18 17 3 16 7 9 21 2 12 20 24 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 26 0.36 27 0.36 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 donor 3 4 6 16 cation 3 7 8 19 cation 3 8 9 18 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 3