65389147 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 50 51 8 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 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 -1 8 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 26 26 27 27 28 16 8 8 9 10 15 11 16 18 11 17 13 25 42 21 11 29 30 12 31 32 13 33 34 35 36 16 17 19 37 38 39 20 22 23 21 40 24 41 24 26 43 27 44 45 46 47 48 28 49 28 50 51 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 -0.2374 -6.1627 -5.1298 2.1341 0.9989 -0.1714 -0.214 -5.1101 2.2089 2.4503 0.9363 1.834 0.3097 -1.4423 3.0395 -0.1768 -1.3854 2.2437 -2.674 -2.5814 -3.8577 2.6309 3.0645 -3.812 -1.6675 3.839 4.2726 4.6599 3.1413 2.184 3.5343 2.0476 2.1117 2.2695 0.0208 -0.1155 4.0881 2.7838 2.944 -2.6941 -2.5599 0.0752 2.0084 2.7707 -4.7132 -2.0134 -2.1165 -2.0346 4.1418 4.9102 5.6005 2.5406 0.8012 2.295 -2.1514 0.9926 -0.6415 -4.6504 1.3398 -0.7978 -2.2011 -0.11 -3.4254 -3.4715 0.9451 -3.0396 1.5634 -0.1159 1.624 1.4329 -0.6885 0.8533 1.7239 2.1371 -0.2062 -4.6872 2.3371 2.7502 2.8502 -0.3274 -0.7852 -2.1788 -1.3286 -3.3985 -4.3474 -3.5078 -2.5588 -2.7362 -3.0386 -4.0778 2.2624 -1.5199 -4.6377 1.3191 2.0821 -0.684 -4.7332 -3.8161 -5.584 2.4126 3.1528 3.3278 1.0361 -0.1169 1.1165 -1.0422 -0.2382 -1.5117 1.6314 0.303 -1.5443 0.3909 -1.094 1.0713 0.9502 -0.1548 -1.7821 0.2933 -1.0585 0.1038 0.2979 -1.5073 -0.1565 1.44 -0.9005 -1.0595 1.5606 1.7722 -0.5684 0.7679 -1.2362 -2.6421 0.5638 0.9179 2.1334 0.6676 -0.1063 1.3858 -1.6833 -2.848 -1.4492 1.0003 -2.208 2.6091 2.2339 -1.9457 -1.4351 0.5228 2.0491 2.0692 2.8125 -1.35 1.0264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 03E5C25B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.4311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18408882906636450418 11421498 54 11599189645894215844 12160290 23 17545288219007032556 12553582 1 17979629044346253407 12597179 24 18338800125327668146 12644460 14 18201445744009311681 12788726 201 16249383490514244662 13140716 1 18411979131279592639 133893 2 17907817844070809702 13692114 37 18341043137739142182 14178342 30 18264488562696756375 14790565 3 18057039335676821208 14955137 171 17912934885050178542 15475509 35 17970082058455524219 15664445 248 17983582896686457918 15927050 60 18410293657069003103 17868525 174 17832984945225017153 20567600 347 18269545199667134638 20587220 46 14947133218783169480 20600515 1 16909475395392633260 20691752 17 18334849515598101740 21120745 212 17041769686503022374 21421861 104 18341046294571220720 23366157 5 18338235968773403356 23419403 2 17124287317123688334 23558518 356 18266176312961503335 23559900 14 17896336748127939741 25147074 1 17988625403282471965 3380486 145 16253334709996940886 3411729 13 18273211988977775148 34934 24 17918269891804529781 350125 39 18129668491435918316 3759504 43 18193552505148391188 4058900 60 18408610257469353828 4340502 62 18335703875162037717 5104073 3 18201730505606669249 58260988 114 17026812351609817826 59755656 215 18131358496921836660 653340 110 18191032411459919003 7097593 13 17907010673623744587 79837 15 18191863637596171936 9841814 1 18195526991460236582 9981440 41 18058157517906253570 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 533.71 9.1 5.57 1.72 7.68 8.24 -0.04 -9.6 0.94 -1.59 3.15 -0.68 1 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1138.216 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.1 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 9 23 16 6 2 11 20 17 3 8 5 15 13 14 19 7 4 21 18 10 12 22 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.27 11 0.45 13 0.27 14 0.09 15 0.27 16 0.54 17 0.18 18 0.12 19 -0.15 2 -0.52 20 -0.15 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 0.27 26 -0.15 27 -0.15 28 -0.15 3 -0.52 4 -0.81 40 0.15 41 0.15 42 0.36 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.24 50 0.15 51 0.15 6 -0.63 7 -0.9 8 0.91 9 0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 7 cation 1 7 donor 6 14 17 19 20 21 24 rings 6 18 22 23 26 27 28 rings 6 5 6 11 14 16 17 rings 28 0 0 0 0 0 0 0 1 5