10171 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 42 43 44 45 46 47 48 49 35 8 7 7 7 6 6 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 18 17 6 10 16 15 18 37 17 22 23 7 8 26 12 14 11 27 28 10 14 17 29 30 31 13 18 13 19 15 32 20 33 34 35 21 36 21 38 39 24 40 41 25 42 43 44 45 46 47 48 49 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 8 26 1 1 9 10 14 17 29 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 41 42 43 44 45 46 47 48 49 5.6428 -3.406 -0.2618 4.7597 -4.1995 0.7492 0.2455 2.1017 -2.0758 -1.5952 3.0512 1.2425 2.562 -1.0438 3.6304 0.0915 -3.2808 4.4183 1.0391 3.445 2.1243 -5.4136 -4.0113 -5.1817 -4.6338 0.9439 2.5637 1.9106 -2.2921 -2.321 -1.5665 -1.3673 -0.6879 1.0069 0.222 0.0403 5.7031 4.2775 1.9386 -5.7277 -6.2184 -2.9589 -4.4771 -4.8754 -4.3953 -6.0979 -5.7161 -4.2254 -4.4617 -1.9948 -0.4338 -2.5101 0.7493 0.3757 -1.4549 -0.0185 -1.8163 -0.8663 -2.1041 -0.6726 1.0755 0.638 0.2181 1.5193 -3.7997 -0.2931 -0.5821 2.4526 2.8946 3.3407 0.98 0.519 2.4186 -0.6351 -1.4455 -2.6857 -2.0733 -1.1922 -2.9101 -1.9414 1.2178 -4.5444 -4.2095 -3.7264 2.8565 1.1073 3.5891 4.4057 0.4075 0.9093 0.6143 1.4587 3.0332 2.4889 2.8477 -0.6737 -1.6021 -0.5194 0.5882 -1.7837 -0.1759 0.2204 0.2455 -0.4678 -0.1336 0.2517 0.1179 -0.6435 0.2076 -0.1334 0.0306 0.1657 0.044 -0.7784 -0.5643 0.3231 -0.2844 -0.104 -0.2682 -0.2879 1.6869 -0.7016 2.4452 -1.5523 -0.2286 1.3017 1.137 -0.4689 -1.7298 0.4423 -0.5784 -0.3418 -1.8639 -0.4277 0.2731 -0.0945 -0.3898 -1.1679 0.4516 1.9574 2.0075 0.1509 -1.4606 -1.119 2.282 2.1374 3.5199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027BB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.6391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 15361384322342852868 10411042 1 17547008529292749839 10967382 1 18410287034851099926 1100329 8 18410569604823327778 11045977 3 17894356574741220491 11545043 162 17385732395805655537 11578080 2 14203126745898544212 12236239 1 17917987274450374975 12553582 1 18336537232431336170 12633257 1 18411976975300877766 12788726 201 17988657271903521488 13140716 1 18337675325038097746 13402501 40 18115864114622896557 13583140 156 17531235193251754171 14117953 113 18197492935636207102 14178342 30 17835784671586341016 14466204 15 18266453209387005545 14790565 3 18410579487279643700 14955137 171 18337123275922767682 15081414 286 18270694060379587726 15196674 1 18411133679799522862 15420108 30 17266391171651135992 15475509 8 17914643608462125196 1601671 61 18409165485303172436 16087824 20 18265610979565210388 17349148 13 17988926694879427054 17492 89 18194396934479446510 17980427 23 17561078133647612216 19591789 44 18267020549466357638 20028762 73 18130498660978932406 20157964 124 18340202982892180165 20715895 44 18340482253970574945 20739085 24 18266477433292263608 20832881 197 18113896005951486826 21033648 29 17385988590520569893 21033650 10 16055785129279951520 21421861 104 17969201422893450992 21709351 56 18339913853734875303 23184049 59 18409169917577384092 23557571 272 13758355566400050899 23558518 356 17829041362293756362 23559900 14 18272366529888517466 23569917 315 18202001019157876103 2838139 119 18264758884451268109 3178227 256 18335713710605718466 335352 9 18410852145046607398 3459 110 18116448118442485155 34934 24 18337945805610264746 350125 39 18268149949661231327 4017518 198 17418094300710116942 474 4 18342458127857576283 5081480 168 17413903975168290159 5104073 3 18339922731269031922 543358 83 18339079397608641572 59755656 215 18267304219018980254 7832392 63 18267298923455594518 8863177 126 17822306728729570266 9981440 41 17257359173455902368 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 499.62 11.52 3.63 1.19 5.1 0.22 -0.54 2.31 -2.6 -2.47 0.9 1.96 -0.33 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1069.953 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 285.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 4 7 1 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.06 10 0.27 11 -0.18 12 0.03 14 -0.29 15 -0.15 16 0.27 17 0.57 18 -0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.3 3 -0.81 32 0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 0.03 5 -0.66 6 0.41 7 -0.17 8 0.18 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 11 13 15 18 rings 6 12 13 15 19 20 21 rings 6 3 6 7 9 10 14 rings 6 6 7 8 11 12 13 rings 25 2 2 0 0 0 0 0 1 1