10767 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 38 8 8 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 4 11 11 5 9 10 5 6 7 18 19 8 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 13 14 15 34 16 35 17 36 17 37 38 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 1 5 6 7 3 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 38 -0.3831 0.4448 -2.7611 -1.7138 -2.6634 -2.0026 -1.726 -3.3491 -1.4701 -3.7902 0.5936 1.9167 2.8998 2.1219 4.1427 3.3648 4.3752 -2.3364 -3.6617 -1.2794 -1.9632 -1.3107 -1.1634 -2.7518 -4.1784 -3.4059 -3.4982 -0.9824 -1.6029 -0.7954 -3.9053 -3.5574 -4.7653 2.7295 1.3572 4.9293 3.5473 5.3432 0.0501 2.1762 -1.5287 0.5751 -0.6168 1.3607 1.5422 2.0757 -2.1686 -2.5419 0.9682 0.3006 0.8718 -0.8706 0.2444 -1.498 -0.9404 -1.1634 -0.2206 2.1297 0.6734 2.5311 1.1283 1.7186 1.378 2.8531 2.5608 -2.5394 -3.0325 -1.5138 -3.1912 -3.169 -2.0701 1.7919 -1.3181 0.678 -2.419 -1.4285 -0.3416 -0.0368 0.4436 -0.4483 -0.6895 0.8491 -1.6407 0.8694 0.7035 0.2033 -0.1366 -0.0462 0.7355 -0.7465 0.8207 -0.6611 0.1225 -1.5856 -0.9153 1.1152 1.7042 -1.4281 -2.486 -1.9856 0.7225 0.1018 1.8401 -0.2052 1.3678 1.2613 1.0785 -0.6651 0.0377 1.2866 -1.3743 1.4313 -1.2071 0.1883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A0F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.6946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17986950937093465674 10618630 7 18337112392301462255 11132069 177 18408324358649252977 11471102 22 18060700628208544062 12346177 29 18336259068219815343 12363563 72 18187931754056358515 12382932 28 18343022151373298272 12500047 106 18116986694134416572 12633257 1 18266451019496471186 12932764 1 17749105544009444968 13140716 1 18341328899371886146 13214271 11 18202278087481276716 13296908 3 18343018878808646302 14178342 30 18411698759987878562 14289901 80 17631999936410680688 15885798 251 18264496255437136827 16945 1 18127134297300240877 18186145 218 18337951169681591092 19107657 162 18413668019815661182 19141452 34 18340488975842462391 200 152 17845638339916930885 20281475 54 18335706022766946630 20361792 2 17022907856226955604 20645477 70 17973997651005723583 20871999 31 18259705592605525270 21065199 12 18202562882483271810 21501502 16 18263373623351611868 221490 88 18343586210066721830 22721475 48 18264495146665544259 23419403 2 17980171383126056973 23559900 14 18340477963029097560 23598291 2 17822023016127288244 2748010 2 18342735204734827358 5104073 3 18271517625107121002 81228 2 18187931728497148731 8809292 202 18339364050597277166 9709674 26 18202003179351280374 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 7.73 2.53 1.09 4.62 0.66 0.19 2.5 -1.26 -2.75 -0.33 -0.3 -0.27 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 678.609 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 29 26 22 19 45 18 34 37 43 39 40 8 36 42 23 25 31 33 38 12 14 24 4 3 21 17 28 44 9 20 30 15 5 27 6 7 13 41 2 11 35 32 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 0.27 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.28 5 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 1 8 hydrophobe 6 12 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 1