238462 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 7 7 7 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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 7 11 12 8 13 14 9 16 5 6 9 18 7 19 20 8 21 22 23 24 25 26 10 15 27 28 29 30 31 32 33 34 35 36 37 38 39 17 40 17 41 42 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 41 42 3.7729 -2.8591 -0.0668 -0.1021 1.3574 -1.0739 2.4242 -2.5481 -0.3008 -0.6951 3.9564 4.7697 -2.6426 -4.2387 -0.8679 -0.2449 -0.6406 -0.286 1.3968 1.5857 -0.8497 -0.9028 2.2213 2.3422 -3.1743 -2.7683 -0.87 3.3851 3.6876 5.0038 4.6623 5.7832 4.6866 -2.9902 -1.5808 -3.1773 -4.3946 -4.4575 -4.9653 -1.1793 -0.0548 -0.769 -0.7834 -1.5801 1.6199 -0.5885 -0.9533 -1.224 -0.4514 -1.0053 0.9143 1.4228 -2.2352 -0.1772 -3.0273 -1.2749 2.8002 2.9552 3.5881 -1.051 -2.0469 -0.5701 -2.2883 -0.7736 -0.8536 0.6396 -1.4492 0.069 0.8002 -2.6894 -2.7242 -2.4792 0.9132 -0.3857 -0.5447 -3.4703 -3.2848 -3.5241 -0.1911 -1.6626 -1.6999 3.259 3.5247 4.6638 -0.0349 0.4356 -1.196 -0.2028 -0.5741 -1.2276 0.4069 -0.8698 -0.0817 1.1302 -0.086 0.8497 0.4241 0.816 1.2078 -1.0824 0.0848 0.7762 -0.6398 -1.5782 -1.3612 -2.2151 1.4084 0.4804 -1.6553 -0.8732 1.9998 -0.901 0.8574 -0.3016 0.8624 0.489 1.8791 1.3655 0.366 -0.3937 0.861 1.8172 0.1141 2.1414 -1.9861 0.1221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003A37E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.9514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18261953080151271538 11357001 24 18339359639317769634 11582403 64 15868838238074352893 12788726 201 18262232231724488890 13004483 165 18408880707296456707 13132413 78 18200035195398270669 13134695 92 18199180862284217333 13294875 104 17410783874796667665 13533116 47 17905050610155607315 136203 1 18266459810735350065 14178342 30 18191294980465073378 15295992 7 16986573270811704874 17041 49 18268726063668205587 17841504 4 18122347041174981307 1813 80 18341905128905608399 18186145 218 10881666980416793118 18785283 64 17466230051224897229 20097449 115 18338796831045320073 20510252 161 18340197501854423394 20600515 1 18341624736529661783 20671657 1 17836370723852368663 21041028 32 18339366365690196689 21061003 4 18337101384358376447 21524375 3 17479160969497852436 22112679 90 18267612193368647173 23175994 123 18408039637168214959 23419403 2 18196911439835127301 23557571 272 18341618083968017118 23558518 356 17547271329756289127 305870 269 17477202099597144865 312423 11 18261116215196841734 458136 41 17181108033436886299 5104073 3 18197202665368789066 57672749 33 18053380186800958130 58051976 100 18124878958919183654 633830 44 11603363301385174559 6992083 37 17702657903491431095 7097593 13 18053386775539915535 7364860 26 17906453590548209287 81228 2 18267881492228962231 9981440 41 16909412869232371426 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.91 6.59 4.07 1.19 6.33 3.07 -0.06 -6.65 2.06 -2.33 0.15 -0.36 0.38 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 658.796 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 127 68 103 82 124 125 114 95 75 104 109 67 83 112 40 51 79 102 65 54 26 111 71 92 120 22 99 128 77 66 13 122 49 100 115 123 69 110 108 6 52 60 28 57 107 86 42 27 32 47 87 89 46 117 81 3 55 101 56 73 4 37 76 21 98 10 64 35 84 1 126 106 53 61 113 58 33 91 8 16 96 121 80 78 70 63 38 105 93 50 59 43 72 90 97 41 116 18 88 9 129 44 31 17 34 94 36 85 62 48 12 39 119 14 24 45 118 19 25 30 74 23 7 11 20 29 15 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.81 10 -0.15 11 0.27 12 0.27 13 0.27 14 0.27 15 -0.15 16 0.16 17 -0.15 2 -0.81 27 0.15 3 -0.62 4 0.14 40 0.15 41 0.15 42 0.15 7 0.27 8 0.27 9 0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 cation 1 2 cation 1 3 acceptor 6 3 9 10 15 16 17 rings 17 0 0 0 0 0 0 0 1 2