62871921 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 34 35 36 37 8 8 7 7 7 6 6 6 6 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 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 15 15 16 17 18 19 19 19 20 20 20 10 19 14 6 14 23 16 17 17 20 31 7 9 8 12 10 21 11 22 11 24 25 26 27 14 15 16 18 28 29 18 30 32 33 34 35 36 37 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 -5.915 0.2569 -0.3767 4.2542 5.9907 -1.7721 -2.5349 -3.9271 -2.4015 -4.5565 -3.7937 -1.8875 1.9645 0.5284 2.3777 2.9333 4.6182 3.7281 -6.4924 7.0054 -4.532 -1.888 0.0115 -4.2188 -1.2868 -1.2534 -2.6289 1.6874 2.6798 4.058 6.2184 -7.5794 -6.2617 -6.2104 7.9861 7.0352 6.8487 0.0013 1.9558 -0.2996 0.9781 -0.6037 -0.2394 -1.398 -1.3171 1 -0.0777 1.0808 -2.7388 0.3797 0.763 -0.8766 1.2628 -0.2526 -1.2066 1.3002 0.2887 -2.2134 1.9424 -1.2291 2.0741 -2.963 -2.7778 -3.5398 -1.614 2.2575 -2.1824 -1.5871 1.1761 1.7518 1.948 -0.1915 1.1998 0.5645 0.092 -0.2284 -0.0316 0.3745 -0.0247 0.0012 0.1482 0.1787 -0.1151 0.0623 -0.0847 0.2751 -0.1193 -0.1406 -0.5488 0.3291 -0.0509 -0.5171 -0.0326 0.4325 0.2929 -0.2379 0.0878 -0.1817 -0.6127 1.1671 0.3717 -0.9468 0.6828 -0.8584 -0.1246 0.0118 -1.0034 0.8044 0.3574 -0.1739 1.4804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BF597100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2262 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201707489135146040 10968037 39 18411419518241206901 11045977 3 18201717401307644200 11089746 13 17131829884637071168 11315181 36 17846784030674422720 12236239 1 17313388936912206470 12516196 113 17918273156010985304 12838862 33 18336528461501144373 13402501 40 18412827971177590126 13533116 47 17274824593456056894 14251764 18 18411418422971759751 14341114 176 18412267267882487160 14617045 38 18334862692848194930 15042514 8 18190467250236455139 15099037 51 18408605864292141015 15196674 1 18338800121053786703 15375358 24 18272092703257193615 17492 89 17974292332785368891 1813 80 17095525097504427676 19141452 34 18411138065077163783 19489759 90 14333412238123133731 200 152 17561081397347691506 20645477 56 18408039619940580493 20645477 70 17703515389548764782 20681677 155 18260546740243774714 21267235 1 18408893944300850803 21279426 13 18195529181824732757 2215653 11 18273217469382139767 22224240 67 17274814762697649742 23035841 295 18259983765253583914 23402539 116 18343578551976353565 23559900 14 18343014536264680272 23622692 118 17985538094827951295 26918003 58 18273215313519417010 3004659 81 18260551121795932636 335352 9 18409448098667730429 347723 3 16732702744496721144 34934 24 18410852157356892142 3545911 37 18412545405352837732 4073 2 18115310098311772466 4214541 1 18410856577004346545 4325135 7 18114186346152302444 4463277 17 18409730673219462948 5104073 3 18338801237724003609 5385378 56 18191311486066362611 542803 24 17095243631048994822 54446538 1 11024106555985283690 559249 180 18408882962507727587 59755656 215 18409732815817469111 59755656 520 16660362593081895803 67856867 119 18189620617281644108 7226269 152 18202284676224924833 9709674 26 18266180723892759923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 15.58 1.86 0.66 6.51 0.73 0.01 -2.14 -1.19 -1.3 -0.07 0.17 0.03 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 14 8 5 12 10 13 11 9 4 1 3 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 -0.15 12 0.14 13 0.09 14 0.54 15 -0.15 16 0.16 17 0.41 18 -0.15 19 0.28 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.37 24 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.4 4 -0.62 5 -0.87 6 0.12 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 3 4 5 17 cation 6 4 13 15 16 17 18 rings 6 6 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 7