54712870 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 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 4 5 6 6 6 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 35 10 5 10 24 5 7 8 11 7 9 10 13 15 14 22 23 12 25 13 16 26 17 18 27 28 29 30 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 38 0.2728 -1.2314 0.8958 1.7476 1.9396 -0.5618 0.4231 2.8335 -1.9313 -0.3406 3.1632 4.2222 4.0588 -2.9859 2.7772 5.5291 -3.0943 -3.8578 -4.0748 -4.8383 -4.9468 -1.9687 -2.1805 1.0694 3.2887 4.8955 2.0589 2.5412 3.7425 6.0273 5.3945 6.1858 -2.425 -3.7972 -0.6454 -4.1599 -5.5192 -5.7108 -2.2165 2.3131 1.8558 -0.4179 0.949 0.0288 -0.8564 -1.2812 -0.3051 1.4912 1.4405 0.565 -0.793 -0.2418 -2.7568 1.0809 -1.2702 0.8454 -1.2113 0.9044 -0.1239 -1.2915 0.3791 2.84 2.5047 -1.4684 -3.2388 -2.9715 -3.2403 0.3422 1.9848 1.3182 -2.1255 1.6496 -2.424 -2.0124 1.7496 -0.0783 -0.8807 -0.9133 -0.2168 -0.2249 0.0222 -0.9491 -0.7098 -0.013 -1.479 -0.701 0.491 0.7092 0.4534 -0.4132 -0.2593 1.2078 0.523 -0.3589 1.5134 0.6314 1.5676 -1.9551 -2.302 -0.0328 0.6772 0.6189 0.4116 -1.3066 -0.0662 1.8449 1.8117 0.3649 0.4919 -1.087 -1.1097 2.2419 0.672 2.3382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DA2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18271800293868337842 10498660 4 12823021863869517611 1100329 8 14589853980626928651 11089746 13 16845282856830133936 11370993 144 18267870493192172593 11552529 35 18129942415944518395 11796584 16 16081359757157663203 12236239 1 17418370298880038535 12251169 10 18411421739103295767 12390115 104 17768526445935952936 12596602 18 17561085834381640347 12633257 1 18041850630932089563 12670546 177 8574707992696792057 12714826 92 16588021295422043063 12892183 10 18343312448508130235 13140716 1 18122618624894419032 13583140 156 17988922331704455091 13675066 3 18334858299054096045 14252887 29 18335423447957010738 14341114 176 18411709759478225441 14386348 63 18114181917297169283 14739800 52 16056580059545392138 14787075 74 17604433036660921064 14790565 3 18049447238579150212 15163728 17 15122969296040281553 15188451 53 17458910465613153659 15209289 33 17167866391623225435 15209294 21 17703785955060454240 15475509 84 17700978739019576104 15788980 27 14923940154612982027 16945 1 18268408266200305324 17349148 13 11746928768381109084 1813 80 16805612464340993775 18785283 64 17969790876478691028 19784866 170 18410292519028503772 19862831 5 10809336772156582335 20261772 1 18341893025793087526 20739085 24 18340499871810099348 21065199 12 18409736140644109739 21637258 2 15430031106334977763 221490 88 18265613174583207078 22182313 1 18338507522570676972 231179 274 12175621771965602772 23184049 59 18342459239842539063 23227448 37 10230882566327119185 23402539 116 11530748281000725822 23559900 14 17970073248855477870 26918003 58 17894904131410461621 2748010 2 18195791995632882972 2838139 119 14620799314246259856 341906 21 15123786262822691675 350125 39 18341614759884706814 4280585 95 10740883333827019808 5104073 3 18265049132985283312 5924683 9 18340486794115153163 602551 16 16877947160862855106 7970288 3 14562817694100967241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 10.58 2.2 1.27 1.29 0.54 0.17 -0.98 5.99 -1.23 -0.29 0.92 0.04 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 5 8 7 6 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 0.62 11 -0.15 12 -0.14 13 -0.15 14 -0.14 15 0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 0.37 25 0.15 26 0.15 3 -0.55 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 0.03 5 0.12 6 -0.12 7 0.05 8 -0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 donor 6 14 17 18 19 20 21 rings 6 3 4 5 6 7 10 rings 6 4 5 8 11 12 13 rings 21 0 0 0 0 0 0 0 1 83