182230 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 25 10 11 12 7 12 19 11 23 24 8 10 14 9 15 16 11 17 18 13 20 21 22 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 10 14 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 -1.1097 0.0613 3.1351 -2.5792 -1.5391 3.7659 -0.7207 0.6314 1.5555 -0.5311 2.8867 -2.402 -3.1542 -1.2637 0.4675 1.1381 1.1036 1.7494 -1.4685 -3.6689 -3.891 -2.4629 4.6908 3.5289 -0.9802 2.3097 2.8417 -1.2013 -1.5634 -0.1958 -0.7739 0.5662 -0.1157 -0.1114 2.0061 -0.7463 -1.1999 -1.8159 0.6158 -1.1492 0.3978 -0.6719 0.9103 0.0139 -2.7193 -1.1019 -2.0868 -1.1789 -0.3935 3.2517 -1.1081 0.7528 0.9993 1.1897 -0.3816 -1.1728 0.5276 0.7696 -0.4515 0.0783 -0.1144 0.0301 -1.119 1.48 1.1019 1.5979 -1.2775 -0.7958 -1.3735 -0.7806 -1.4973 -1.9222 -1.0734 -2.0834 -1.3489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002C7D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.8062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17474949204297884225 12138202 97 18122060892883099100 12716758 59 17910389485883097146 12932764 1 18263935336923722474 18534176 82 18127408951985079500 20281407 28 18131351903619269182 20361792 2 18341331196931839863 20645477 70 17908407406101305807 20653085 51 14273454760341969015 20671657 53 18266445676399308175 20711985 327 18058739120596634359 20711985 344 18336535019937278585 20871998 184 18199197199875490111 20871998 22 18270111439196155035 21061003 4 17203608164446568650 21524375 3 17467912965414218256 228727 97 18040443174285856330 23557571 272 18342731889283994184 23598294 1 18338241448961593706 2748010 2 18341315773514414776 449060 23 18131077047129223966 7364860 26 17839459234739736361 81228 2 18338519621061052289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 234.09 5.22 2.55 1.14 2.38 2.19 -0.04 -4.76 -0.99 -1.06 -0.12 -0.06 -0.18 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 451.368 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 141.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 83 88 59 81 11 16 54 27 22 79 87 41 74 94 29 92 56 55 12 77 52 93 28 91 19 95 37 75 9 90 50 53 15 85 66 47 7 51 70 63 40 89 82 60 36 5 33 80 76 69 86 45 61 8 49 14 58 84 31 57 3 26 38 18 35 65 71 46 17 34 4 64 48 68 23 44 13 39 62 6 43 30 78 42 25 2 32 67 21 24 20 73 10 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.66 11 0.57 12 0.57 13 0.06 19 0.37 2 -0.57 23 0.37 24 0.37 25 0.5 3 -0.57 4 -0.57 5 -0.73 6 -0.8 7 0.36 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 1 2 10 anion 13 1 1 0 0 0 0 0 1 4