2765972 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 39 40 41 16 8 8 8 7 7 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 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 3 7 14 12 9 12 13 8 12 23 8 11 22 9 10 15 24 25 26 27 28 16 29 30 17 18 31 32 33 34 35 36 19 37 20 38 21 39 21 40 41 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 8 11 22 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 39 40 41 1.8938 1.4954 3.1045 -2.9739 -2.3529 -1.1539 0.5571 -0.6225 -1.34 -1.1692 0.3222 -2.2654 -3.3362 2.0162 -1.9668 -2.8605 2.8421 1.2839 2.9383 1.3803 2.2075 0.8535 -0.7965 -0.1106 -1.4459 0.1258 1.2019 -0.5281 -4.2443 -3.6039 -1.8276 -1.6403 -3.0388 -1.9475 -2.642 -3.629 3.4123 0.6442 3.5807 0.8125 2.2821 1.4817 1.8149 2.0448 0.5773 -0.2315 1.4253 1.8687 1.1214 0.1235 -0.5561 3.371 0.5847 -1.2624 -0.279 0.1508 -2.6056 -0.8538 -1.0521 -2.2436 -2.4421 -3.0377 1.5238 2.1394 -0.5484 -1.6136 3.8027 3.8837 3.6089 -0.9834 -1.3167 -0.3548 1.1896 0.1575 -2.9309 -2.561 -3.3683 -0.2525 -0.615 -2.7077 -3.0605 -4.1199 0.3536 1.7088 -0.2158 2.2433 0.0879 0.9928 -0.7389 -0.2405 -0.792 -2.1023 -0.7966 1.2485 -0.139 0.2671 -3.1819 0.375 -0.684 1.1519 -0.7525 1.0833 0.1311 -1.7355 1.6154 -2.3881 -2.0545 0.191 -1.201 -1.4451 0.4081 -1.1977 -4.1431 -3.3026 -2.9602 -0.1334 1.4474 0.216 -1.3852 1.9116 -1.4952 1.7724 0.0774 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A349400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.1645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17968097490984886701 12553582 1 18193562172792720282 12596599 1 18272382931456530626 13583140 156 18129940221563837721 14178342 30 18339922735352989321 14223421 5 18341048622469595827 14787075 74 17050764232635812225 14817 1 15359637120450119517 15209289 33 18200034091934430752 16945 1 18264489473293210720 17349148 13 17462585909863293258 17492 54 16809002413335052654 18927931 339 17830733150234028074 20645476 183 16745939477326033700 21421861 104 17980798074953102971 21731516 1 18192152603159552418 22445834 79 18202286939218807273 23419403 2 15324672496067837941 23557571 272 14851607716927875153 23598291 2 18201173065136088441 23728640 28 16823314313553854498 238 59 17470683000302998919 2748010 2 18261938713479839380 4340502 62 17256527951328506017 7097593 13 18268733699998557049 81228 2 17691374461795472484 8272917 22 18263933301077659877 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 408.45 4.92 3.47 2.02 0.56 0.1 0.92 -2.58 -0.19 -1.74 -0.13 1.65 0.26 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 845.387 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 4 2 9 13 12 14 3 10 6 7 11 15 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.2 10 0.14 12 0.69 13 0.3 14 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 23 0.37 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.47 6 -0.54 7 0.24 8 -0.03 9 -0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 6 8 9 12 rings 6 14 17 18 19 20 21 rings 21 1 0 1 0 0 0 0 1 2