46936494 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 8 8 8 8 8 7 7 7 6 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 9 12 10 27 11 28 14 31 18 16 17 29 15 19 30 18 19 10 13 20 11 21 12 22 14 23 15 16 24 25 17 26 18 32 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 9 1 13 10 20 2 1 10 2 9 11 21 1 1 11 3 12 10 22 2 1 12 1 14 11 23 2 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 -2.0092 -1.2218 -3.8693 -4.4121 4.7605 1.8199 1.968 4.2823 -1.0366 -1.6382 -3.1226 -3.2101 0.2862 -4.4198 1.572 0.4685 2.5078 3.9372 3.3373 -0.8985 -1.3707 -3.4615 -3.207 -4.3836 -5.35 -0.2388 -1.4575 -3.5763 2.2354 1.3381 -5.1948 3.6132 0.7951 -2.5595 -1.4357 2.252 1.1705 1.6269 -1.225 -0.6721 -0.2533 -1.2254 -1.0497 0.4448 0.3192 0.8443 -0.1651 1.4374 0.6448 0.4405 -1.3897 -0.7362 -0.9728 -1.6436 1.0166 0.3875 0.5555 2.1183 -2.7956 -0.8994 2.3742 -1.8668 2.4798 -2.2686 -0.6459 0.3234 1.4585 -0.9357 0.7559 0.969 -1.0227 -0.5503 -0.4532 0.5589 0.3205 0.0623 -0.0036 -0.7632 -0.2952 0.7864 0.3065 0.2159 -1.0874 -1.4288 1.5921 -0.5361 0.9992 -1.7577 -0.2643 1.2393 -0.5899 2.2147 1.5081 -1.4931 -1.4657 -1.6922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC31AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.7578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.269 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339920523460623177 11471102 20 18060415811773754884 11796584 16 18041279855759810090 12236239 1 15719109167355047005 124424 183 18343864407081162580 12500047 106 18409442613556669135 13134695 92 17489864929948151384 13296908 3 18342181067885602398 13464514 151 18052538768954835093 13544592 145 18338521833074704806 13675066 3 18411140263741456728 13760787 5 17203614782959470972 14115302 16 18334305257637615116 14386348 63 18413109463381473726 15219456 202 18341896311511562670 15375358 24 18342453746837700238 15653759 3 18334016128823506379 16945 1 17846501473856602472 18186145 218 18340493279013960545 19049666 15 18340210695772287147 19422 9 16226052223013275035 200 152 17060333029134874445 20279233 1 18413390946890129222 20645477 56 18408039636883326157 20645477 70 17846215510306739254 21065201 7 18113336405460769242 221357 26 18130495337486874933 23175994 123 18131641075187832985 23402539 116 18336815450978564492 23402655 69 17917422099609338717 23526113 38 18200871755979065371 23557571 272 18187930611536905628 23559900 14 18411139091943599606 26918003 58 18412822465540998618 296302 2 18202282532861793412 34934 24 18273205413862516134 4072396 5 18129362857663014122 474 4 15553015918961727746 495365 180 17631715137007996288 5104073 3 18411419501235470242 69090 78 18272931665421643055 77492 1 15698284412497712399 8809292 202 18411143571162031074 9709674 26 18341333395754739318 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.72 9.07 1.94 1.04 0.01 0.26 -0.03 -1.65 0.74 -0.84 -0.12 -0.29 0.06 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 10 15 11 7 12 17 18 3 13 8 2 6 19 9 5 4 14 16 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 0.28 11 0.28 12 0.28 13 -0.18 14 0.28 15 0.08 16 -0.3 17 -0.24 18 0.87 19 0.44 2 -0.68 26 0.15 27 0.4 28 0.4 29 0.27 3 -0.68 30 0.4 31 0.4 32 0.06 4 -0.68 5 -0.57 6 0.03 7 -0.53 8 -0.66 9 0.46 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 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 5 6 13 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 4 0 0 0 0 0 1 5