23297181 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 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 14 9 4 5 7 9 6 15 16 10 11 17 8 18 19 20 21 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 1 1 1 1 1 1 3 4 5 7 9 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 -1.1866 -1.3624 -0.7664 0.6455 -1.8447 1.7797 -0.7179 3.1353 -1.1429 -1.5459 -3.2816 3.6165 4.1889 -1.5174 0.9194 0.5979 -1.8372 1.5146 1.8982 -0.0639 -1.7032 -0.3482 3.0266 -2.3263 -0.6013 -1.513 -3.5623 -3.991 -3.423 3.6429 2.9697 4.6256 4.3498 3.8797 5.1481 -0.7684 -2.5152 -1.5179 -1.5528 -1.6959 0.4428 0.5974 1.2161 -0.1919 0.9624 -0.051 -1.051 2.7168 1.0588 1.3994 -0.9104 -2.9408 1.6569 0.3028 0.7971 -1.255 0.1442 0.349 0.9322 1.9914 -0.4239 3.2013 2.8936 3.2275 0.0067 1.5115 1.5515 1.8552 2.0073 1.4546 -0.5773 -1.9606 -0.8598 -3.5493 -3.125 -3.2087 -0.9386 1.3504 0.3114 -0.3408 -0.54 0.3378 1.7645 -0.3847 0.3319 -0.6926 -0.0219 -0.4504 0.3195 -1.0464 -0.3218 -1.397 -1.5559 0.3759 1.3741 2.3941 2.2403 1.8147 -1.411 -1.2909 -1.2137 0.2743 0.0834 -0.7241 0.9448 0.5451 -1.09 -0.8733 1.3505 0.3462 -0.2067 -0.5307 -0.6371 -2.1062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01637C9D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.1233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.416 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18189901911621431257 12138202 97 18342454824621336278 12500047 106 18340757136382963104 12592029 89 18045222639483372659 12932764 1 18340218483049135128 13024252 1 16588031220664325833 13931106 250 18058426837999254198 14713566 1 18272082764739482226 14817 1 16882210994114837211 15669948 3 18409166636475512718 15852999 172 17916299446792470846 16945 1 18268689689215440901 18186145 218 17984425139757086684 187816 3 17845928533466573745 20279233 1 17632859711865236334 20449540 30 18056206997158660960 20524608 308 18411978027340998838 20645476 183 18336819776068738010 20645477 56 18411134723687747728 20653085 51 18190183394982523632 20711985 344 18264472044168178763 20871998 184 18338809990994050087 21524375 3 18190458247072152077 23402539 116 18338223873992614565 23419403 2 16269930502421021635 23557571 272 18057895825744178220 23559900 14 18060128818365403874 3248919 1 17703800184872596796 3250762 1 17770759506400877553 366044 4 18341046307624570085 4175511 318 18413110550198162340 58051976 100 18335987493422595670 68419 9 17608328503115360433 69090 78 18408881806707519516 74978 22 18341898468096906660 81228 2 18193542583557114051 9939556 21 18334573534464732940 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 276.37 5.64 2.67 1.18 6.86 1.07 -0.39 -0.93 0.49 -2.03 0.92 -0.44 0.12 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.284 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 61 129 85 123 65 110 139 134 121 102 54 116 89 55 127 18 17 111 120 114 93 94 131 106 67 104 125 79 74 141 66 31 142 117 92 103 138 53 70 38 59 37 132 64 50 82 80 113 136 2 75 69 19 108 71 33 109 87 88 63 112 6 4 49 135 7 56 105 57 52 9 76 25 11 36 90 14 48 95 73 3 119 101 44 10 13 115 97 60 99 86 137 28 51 22 5 47 84 41 40 39 128 130 83 58 34 81 12 72 62 42 26 133 21 15 126 122 45 35 23 107 46 29 20 124 68 91 118 100 16 8 140 32 27 98 24 78 77 43 30 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 14 0.28 2 -0.57 3 0.06 9 0.66 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 5 1 2 acceptor 1 7 hydrophobe 3 5 10 11 hydrophobe 3 8 12 13 hydrophobe 5 3 4 5 6 8 hydrophobe 14 1 0 1 0 0 0 0 1 1