6057 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 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 -1.7727 4.2183 -3.4801 -3.2387 -1.0493 -2.0479 0.3618 0.7803 1.2077 -2.5197 2.0827 2.5101 2.9476 -1.3631 -1.0322 -1.6246 0.1158 0.8752 -2.9777 -3.6297 2.4114 3.179 -2.0912 4.3494 -1.6313 -0.6351 -1.1584 1.4947 1.021 0.6553 0.5774 -0.6798 1.4373 -0.7846 -1.0891 1.028 -0.2353 0.5945 2.1089 0.8135 -1.3512 2.4217 2.4737 1.419 -2.0754 1.6973 -2.5568 -1.5339 -0.9931 -0.3947 0.4234 -0.2351 0.7633 -0.3458 0.4529 0.8553 -0.2276 -0.2378 0.569 -0.5141 -0.1158 1.7261 0.919 -1.3445 1.3914 -0.544 -0.3486 0.7038 0.8853 -1.0482 -0.9282 -0.0467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.6717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18260825969669806040 11769659 78 18341888602140244366 12897270 3 18113612430313781153 12932764 1 18129942394110394737 13296908 3 18273209815755699136 14128692 85 18413106186426960904 14325111 11 18335140912065485488 15775835 57 18114465560973810741 16945 1 18192425496627847928 17844478 74 18042131002144350971 18186145 218 17821725039901998140 19422 9 18339652238544457555 20279233 1 16988554689153481036 20645476 183 18335698308821443519 21119208 17 18408603630292033564 23402539 116 18187363195624195710 23402655 69 18040997289201717828 23552423 10 18334289902945012705 23559900 14 18059850633264985618 23598291 2 17897714375777863563 305870 269 9727642699922544684 3312278 4 18411419475307455705 465052 167 18126856117313195127 7364860 26 18128814329724976200 81228 2 16485866700213349416 93112 12 18335417954599056069 9939556 21 18408885126759599821 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 6.02 1.6 0.87 0.36 0.04 0.03 -1.03 -0.95 -0.57 -0.12 -0.03 -0.09 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.139 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 7 5 10 2 9 3 4 8 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 1 0 0 0 0 0 1 2