1153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 10 23 13 24 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 21 13 22 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 4 5 10 16 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 -1.7619 4.215 -3.4482 -3.2403 -1.0581 -2.0473 0.355 0.7735 1.2012 -2.5137 2.0772 2.5047 2.9428 -1.374 -1.0452 -1.618 0.1085 0.8684 -3.6868 -3.9225 2.4127 3.1691 -2.0537 4.6726 -1.5945 -0.6269 -1.183 1.4949 1.0101 0.6538 0.5711 -0.6902 1.4398 -0.7838 -1.0947 1.0352 -0.232 0.5757 2.0971 0.823 -1.3685 2.4275 1.35 1.2302 -2.0828 1.7164 -2.5294 0.0929 -1.0242 -0.3947 0.4451 -0.2369 0.7668 -0.3512 0.4559 0.8447 -0.2123 -0.2353 0.5572 -0.4999 -0.115 1.7254 0.9299 -1.3453 1.3712 -0.5182 0.6678 -0.9464 0.8601 -1.0248 -0.9711 -0.8623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000048100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.5971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18261107444646516696 11769659 78 18341888606435218158 12897270 3 18113893905290485317 12932764 1 18130223869071274641 13296908 3 18272928340778981984 14128692 85 18341330067365743616 14325111 11 18335140912076035000 15775835 57 18114747035950521397 16945 1 18192706971604552080 17844478 74 18114188596177010651 18186145 218 17822006514899801308 19422 9 18340215192792872155 20279233 1 16988554689158742804 20645476 183 18336261258769590087 21119208 17 18408885105279300220 23402539 116 18187080621141132030 23402655 69 18041278764183703236 23552423 10 18334289902945012705 23559900 14 18060132108241702770 25 1 17604429583148597057 305870 269 9727642699927819436 3312278 4 18411419475302180953 465052 167 18127137596579604831 7364860 26 18128814329730250952 81228 2 16485866700234435432 93112 12 18335417954593781317 9939556 21 18409166601736310477 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 5.99 1.6 0.87 0.42 0.05 0.03 -1 -0.94 -0.56 -0.11 -0.05 -0.1 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.468 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 10 4 9 6 8 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 0.08 17 0.15 18 0.15 19 0.36 2 -0.53 20 0.36 21 0.15 22 0.15 23 0.5 24 0.45 3 -0.57 4 -0.99 5 0.14 6 0.33 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 1 3 10 anion 6 7 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 2