11450633 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 8 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 18 18 19 19 19 20 20 21 21 22 22 23 23 24 16 17 9 12 13 13 15 16 8 35 36 16 17 19 25 9 10 26 27 28 11 29 30 12 31 32 33 34 14 17 37 18 38 39 20 21 40 41 42 22 25 23 43 24 44 24 45 46 2 2 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 8 5 9 10 26 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 -0.5567 3.6297 1.2031 0.2736 2.9351 1.5397 -3.7616 2.5973 1.5883 2.039 1.609 0.6288 1.2905 2.4005 -0.9314 0.3488 2.5927 -1.9798 1.6532 -3.204 -1.6987 -4.1558 -2.6504 -3.8789 -3.512 3.5168 2.0256 0.6914 2.7944 1.1756 1.1493 2.4968 -0.316 0.4092 3.268 2.0971 3.2106 -0.6832 -1.3451 0.8392 1.5401 2.6106 -0.7739 -5.1185 -2.4367 -4.6201 -3.0584 -2.7876 1.1352 -0.9882 4.0398 -2.9819 1.4338 3.0789 2.0547 3.8001 2.7894 1.7665 -0.2198 -0.8335 -0.3026 -2.388 -2.2915 -0.2049 -4.4301 0.4109 -0.7485 0.484 -0.6752 -0.059 0.9757 2.5552 1.5032 2.5611 4.4748 4.4186 3.3129 2.2716 2.2563 1.0255 3.5436 4.5418 -0.2704 0.6831 -0.8821 -4.9004 -4.6937 -4.8081 -1.2507 0.9608 -1.0995 -0.0025 1.2702 -0.7455 -0.0999 0.6128 1.4874 0.2857 2.5742 0.4389 0.9742 -0.7956 -1.8591 -1.2887 0.0349 -0.4088 1.0867 0.7622 -0.3103 0.0165 0.4247 0.2585 -1.2337 -0.7585 -2.2509 -2.0132 1.537 0.148 1.8169 1.354 -1.2159 -0.5172 -2.7047 -2.2433 -1.0243 -2.0656 2.3132 1.7794 -0.8642 1.4895 1.9217 -0.1361 1.4812 0.0583 -1.4919 -0.5901 -3.2276 -2.8052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AEB90900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.6929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17610104308836370701 104564 63 17688027509550638126 11582403 64 16628545037667831704 11640471 11 18059860597072556629 121448 382 17767111382443403829 12160290 23 17252597179773389008 12173636 292 17908160011104084489 12553582 1 18121501254350040762 12788726 201 16965183208216857611 13009979 54 17774713178558008391 13134695 92 18192708951663616591 13140716 1 18337396057531873378 13149001 5 18262815028711598886 133893 2 18409441496954739005 13583140 156 18119825621063827217 13911987 19 17969806089348020030 14955137 171 17912672136362726803 1813 80 18054519010217311847 18785283 64 18116176482639451496 18981168 100 18116444828122788061 21033648 29 13193661830281193781 21304303 282 17333891715014028268 2255824 54 18412816988888289479 22907989 373 17109875094304730476 23419403 2 14714601915355742084 23598288 3 16968581785700123442 23598291 2 18130506336327680247 238 59 17969200348645452055 2748010 2 18115314521368541954 283562 15 17830739747150547410 3380486 145 17908121210416589474 350125 39 18046646760544795314 352729 6 17834667576035258002 474 4 18340193189337902241 57527573 199 15581123670473115268 621550 5 16954260831795282147 6992083 37 17770776810960950971 70251023 43 18264477417794589535 81228 2 17106767350400375192 84936 182 18201153368379464305 9981440 41 17839162349336076264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 6.32 5.22 1.94 5 2.02 0 -3 -0.32 -7.49 0.85 1.83 -1.04 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1019.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 6 16 29 22 33 5 35 23 8 31 7 38 40 20 12 26 19 2 9 37 34 39 4 24 18 27 3 25 14 36 28 10 30 17 13 11 32 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.37 13 0.21 14 -0.14 15 0.44 16 0.69 17 0.62 18 -0.14 19 0.3 2 -0.57 20 0.07 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.48 3 -0.84 35 0.36 36 0.36 37 0.15 4 -0.47 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.99 6 -0.42 7 -0.56 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 1 7 acceptor 6 18 20 21 22 23 24 rings 6 3 8 9 10 11 12 rings 6 4 6 13 14 16 17 rings 25 1 1 0 0 0 0 0 1 1