3041503 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 16 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 13 19 14 20 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 11 31 32 33 34 12 35 13 14 15 16 17 36 18 37 19 38 20 39 40 41 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 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 9 3 10 11 31 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 3.329 1.5675 -2.3402 -3.6261 -2.0708 -4.7792 -3.1732 -4.5446 -1.2546 -1.5331 0.0672 1.1586 2.3339 1.0863 2.7778 0.6676 3.9842 0.7408 4.3953 1.2138 -3.6133 -3.8688 -1.1394 -1.9909 -5.7195 -4.8883 -3.1684 -2.9742 -5.3273 -4.6073 -1.2312 -0.6314 -2.3003 -1.8348 0.0963 2.2974 0.3258 4.5245 0.4611 5.2712 1.3687 0.4713 -2.4163 0.6591 0.0312 0.5811 0.7027 1.2708 0.6927 0.0373 0.1631 0.6859 0.1129 0.8988 -1.2906 1.9851 -1.8547 2.4951 -3.2762 1.7655 -3.7151 -1.0423 0.1398 1.0881 -0.4639 0.1887 1.7387 2.3468 1.159 1.2679 -0.3368 -1.0351 -0.0734 -0.5387 1.1797 1.7511 2.4131 -1.3031 3.3521 -3.9427 1.93 -4.7363 1.2555 -1.1683 -0.4598 -0.7948 0.9828 -0.0475 1.7882 1.4589 -1.2175 -2.7152 -0.8702 -0.3122 -0.0548 0.0081 -0.7457 1.1716 -0.1848 1.1069 0.9088 -0.11 -0.5645 -1.8561 1.256 1.3084 -0.2773 -0.393 1.5723 2.8602 1.9656 1.8323 -0.9929 -3.2941 -3.0585 -2.9947 -1.1048 -1.6167 2.0383 -0.5655 1.9122 1.5204 -0.4283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E68DF00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.1733 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 10291535 26 17484510493421240136 10382601 240 18341897346545946604 10498660 4 16558754481897722089 10764073 3 15506269979847644368 11370993 70 18334579066113507331 11578080 2 17680153975509185101 11640471 11 17989199326634734201 1200032 147 16770181745929406457 12035758 1 18335697214211470922 12363563 72 15502386638223369433 12788726 201 17692523838241747974 12892183 10 18337408041371869993 13533116 47 18192166906249643209 13583140 156 18342173372048240361 13631057 29 18055905735800263919 14178342 30 18261690254402133779 14251757 17 14836405877947169696 14787075 74 17912360128727129599 15309172 13 18261105322500311716 15375358 24 17530961376454900693 15534591 1 17845935233414874788 15848702 105 17203613708853747832 17138139 8 17696156551756499695 1813 80 17554897576792987278 18785283 64 18335423439805107970 18915476 22 18117258303602767175 201361 129 18272095950247051632 20157964 124 18336820885035645877 204376 136 18335421317447536040 20600515 1 16472944492471725906 20603629 256 18337670789642278059 20645477 70 18263915554346782775 20739085 24 18261117340061873364 21524375 3 18342170115877129740 21731228 192 18262517112667988226 21756936 100 18127414660376859144 22079108 93 18269275836303227793 2255824 54 18269562641128819174 23419403 2 16834945282833991094 23557571 272 16371564774588371719 23558518 356 17624681745603472056 23559900 14 16154270481718775207 283562 15 16892293851319106792 298252 57 17131840905686644204 31174 14 18118685422440781047 4340502 62 18408889555556430939 458136 41 18408329877930258662 474 4 18413108376834057528 59755656 520 18339923831086490636 633830 44 18273217521148769484 7097593 13 17766571148856685427 7364860 26 18269272374485740502 7615 1 17631154296168457773 81228 2 17466778703622294462 8272917 22 18338237068274390373 84936 31 18337673005697722583 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 414.31 7.99 3.34 1.83 5.05 3.69 -0.49 -6.84 2.42 -3.82 0.5 1.12 -0.04 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 853.661 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 240.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 22 28 25 20 17 29 42 30 18 27 14 45 44 19 24 37 43 36 40 15 11 38 13 33 31 32 39 34 6 4 10 26 23 7 8 2 12 35 9 41 1 21 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 11 -0.29 12 0.09 13 -0.01 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.08 20 -0.11 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 5 0.27 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 cation 5 1 13 15 17 19 rings 5 2 14 16 18 20 rings 6 3 4 5 6 7 8 rings 20 1 0 1 0 0 0 0 1 1