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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 0.2945 2.664 -2.3246 0.2641 1.701 -1.6219 -4.5596 3.2517 -3.1995 3.7563 4.0886 1.4876 1.5977 -0.9559 0.2432 1.6495 -2.3849 2.7811 -0.8912 0.3334 1.9619 -3.0461 2.8405 -1.7257 -3.3032 -2.7558 2.4552 -4.0128 4.1066 5.1429 -3.4345 2.6497 -4.6709 -4.3829 1.6607 -0.7672 0.1343 2.6235 -2.906 -3.4407 0.3589 2.7515 -1.9263 -4.2708 5.1254 3.7651 3.521 6.0998 5.3334 4.9379 1.5654 -0.9119 -5.1285 -5.4122 -4.9058 0.5877 1.4901 -3.7676 2.5405 0.6716 2.5671 0.1802 -2.0483 -1.8263 2.6334 -0.4462 -3.1207 -3.1499 1.4902 -3.4605 1.3899 1.5431 1.4157 0.3292 1.7287 1.209 0.3461 0.2941 -1.073 0.4006 -0.2131 -0.7054 2.4419 -0.7559 -1.3424 0.3288 2.8299 1.357 -1.9516 -2.73 -0.8676 -2.006 2.3825 2.4492 0.5214 1.8636 3.4297 1.8625 3.3437 -0.0443 3.4134 1.2065 3.0976 3.5975 2.9002 1.7116 0.3129 1.9351 -1.6341 -1.6889 3.0874 -0.9076 -2.9305 -3.0723 -4.4312 -3.8242 1.4908 -2.2537 1.4028 -3.3169 -1.7656 -2.0037 -0.1566 2.4568 -0.5261 1.1886 0.2068 0.8913 -0.1769 -0.3575 0.6134 -1.3095 0.2492 0.7981 -1.2615 -2.0969 -0.8152 0.606 1.3191 -1.2085 -0.7679 -0.1519 0.4116 1.6258 -0.3792 1.2114 0.1402 0.8691 1.9047 1.1619 -0.6397 -0.9535 1.2379 1.6661 -1.0261 -1.687 0.9466 -2.9051 1.137 2.2131 -0.6862 0.3251 -1.2993 0.8084 1.4777 2.1199 -2.6329 -2.6524 -0.8013 2.6974 1.393 0.6256 1.187 -0.1685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037EA96100000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 120.1809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 101.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17480298964081210521 10863032 1 18410570652378454052 11421498 54 17898602948729741181 11578080 2 18040989601231552477 11595378 159 18341337789891047575 11640471 11 12967129363779482469 12156800 1 16027338903675161364 12160290 23 15768055091021929788 12363563 72 15430029976426314671 12422481 6 17914872307144907994 12553582 1 18264785426937115583 12596599 1 16153720820868739873 12633257 1 18130233640464816691 12892183 10 18335424573301557331 12930653 34 18409161129963682572 13140716 1 18267027158999071995 13224815 77 18261111884967376497 13583140 156 18340476829105217697 13726171 33 17770819816205612624 14223421 5 18342748403069068519 14341114 328 18269280238586625392 14787075 74 18053386779792308100 14856354 85 18124318461328557830 14955137 171 17631185258430134312 17349148 13 17241052114339842320 17809404 112 15792273969291357643 17974551 9 17972049045654334643 1813 80 16877949321537223239 18981168 100 14836113399132403550 20600515 1 17190695297857829918 20775530 9 17751358369930717155 21033648 29 15267069172046368587 21421861 104 18337121123932824811 23559900 14 18264777558071628812 3797600 57 18130791217356069928 392239 28 18267301130641634098 460360 51 18333730187529142301 463206 1 17682682075418273307 469060 322 18193260013190033241 6287921 2 18334297552461693218 7097593 13 18410854330609804833 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 631.05 8.93 3.59 2.2 1.16 1.41 -0.93 -0.37 4.45 -0.22 0.71 -0.4 0.2 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1397.961 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 4 10 8 1 6 7 3 9 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.68 10 -0.57 11 -0.81 12 -0.8 14 0.14 15 0.28 16 0.48 17 0.42 18 0.33 19 -0.12 2 -0.68 20 0.49 21 -0.06 22 -0.14 23 0.49 24 0.05 25 0.28 26 0.03 27 0.03 28 -0.15 29 0.27 3 -0.68 30 0.27 31 0.08 32 0.62 33 -0.15 34 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.4 54 0.15 55 0.15 56 0.37 57 0.37 58 0.45 6 -0.53 7 -0.68 8 -0.57 9 -0.53 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 13 14 15 16 19 20 rings 6 13 16 18 21 23 27 rings 6 14 17 19 22 24 26 rings 6 22 26 28 31 33 34 rings 34 6 5 1 0 0 0 0 1 168