140291 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 14 14 14 8 8 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 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 6 7 4 8 9 10 5 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 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 1 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 39 40 0.0416 2.8216 -2.5743 1.5801 -0.9803 -0.5986 0.0902 4.2595 2.2358 3.4505 -2.7909 -3.1028 -3.7187 -0.7137 -1.5801 0.0695 0.8253 -0.8872 0.3617 5.0748 3.9401 4.6432 3.0545 1.4237 1.8698 3.7798 2.6636 4.2967 -2.5188 -2.1537 -3.8301 -2.4471 -3.0587 -4.1287 -3.6497 -3.4627 -4.7574 -1.1021 0.2624 -1.3886 0.8106 -0.4933 -0.8215 0.6224 -0.3086 2.5505 0.568 0.2548 -2.0273 -1.021 -2.2422 -1.4186 0.5788 2.9476 2.6575 3.2595 1.2386 0.781 -0.4618 -0.4679 0.5525 1.1399 -2.7439 -2.5169 -1.7618 -0.1509 -1.53 -1.7069 -1.9266 -3.0861 -2.5836 -2.2234 -0.6024 -1.7977 1.4177 0.9366 0.235 3.9677 2.9185 2.2845 0.5528 -0.2154 -0.1632 -0.0813 -0.1595 0.2292 2.4184 -1.1703 -1.1335 1.4772 -1.3774 1.5406 -0.6807 -1.2368 0.704 0.7318 2.873 2.8607 2.6675 -1.2684 -2.1734 -0.6545 -1.2468 -0.588 -2.1297 2.0527 2.0411 1.3755 -2.3889 -1.0973 -1.3903 1.8856 2.2674 1.5135 0.0171 -1.6818 -0.6974 -1.3208 -1.7338 -1.7864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002240300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 17989199361168760270 11322862 65 17910123412479982781 12119455 92 12463023043203730305 12553582 1 18340771532464928126 12596599 1 17346319340308639638 12788726 201 18336266717351373984 14817 1 17111778022562505169 15852999 172 17552050932787936078 16945 1 18060706095348464681 200 152 18040719177785377154 20281407 28 18202844352927748498 20281475 54 18059860566680530134 20339313 130 18338243785555586761 20361792 2 18337954592343329531 20626108 58 18196068131448747298 20645476 183 17024576795162329357 20645477 70 17833818744827889935 20711985 344 18190161430699087545 20871999 31 18260545645538563679 21061003 4 17346590881220582688 21069387 34 16701727359212559197 21285901 2 18269833112963424461 21524375 3 16957040280957937156 22802520 49 18410009936013722681 23402539 116 18040435508090895364 23419403 2 17557950009738816729 23526113 38 17096372906684347800 23557571 272 18267572521425738160 23559900 14 18201433620033741540 23598291 2 18057054720596626933 2748010 2 18266444580987384429 603831 33 18260267434847773998 6992083 37 18202009849883630299 7364860 26 17981040035734492957 7615 1 17604431778620722640 81228 2 18265617589181931049 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.01 6.76 2.67 1.82 2.27 1.2 0.83 -3.32 -1.21 -1.21 -1.05 0.08 -0.07 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 560.352 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.76 10 -0.08 11 -0.08 12 -0.08 13 -0.08 2 0.54 3 0.54 4 -0.59 5 -0.59 6 -0.08 7 -0.08 8 -0.08 9 -0.08 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 0 14 0 0 0 0 0 0 0 1 1