57399206 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 9 9 9 8 8 8 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 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 8 10 11 35 11 8 9 24 25 11 23 12 13 14 16 18 26 19 27 15 28 17 22 20 29 20 30 21 31 21 32 33 34 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 8 4 7 11 23 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 -4.02 -4.7285 -3.3864 1.032 4.2511 3.0215 2.7467 2.1643 1.9821 -0.1585 3.1645 2.3362 0.9127 -1.2462 -2.4586 -0.283 -2.5831 1.621 0.1976 -1.4954 0.5516 -3.6218 1.9074 2.7676 3.7943 3.1658 0.6386 -1.1608 0.552 -3.5186 1.8963 -0.6331 -1.5927 -0.0051 4.892 0.0436 0.1333 -1.4594 1.2679 1.8192 3.0454 -0.4033 0.8997 -1.6103 1.397 2.0352 -2.2822 -2.0671 0.5996 0.7314 2.3263 1.6609 -3.4111 -3.196 2.4583 -3.868 -0.1205 0.7732 -0.3548 -0.5263 -1.9347 -1.5645 -0.1074 2.9616 1.7797 -3.9341 -3.5534 3.1836 -4.7472 2.5601 -1.5738 0.4799 -0.1444 -0.8847 0.5955 -0.8662 -0.6781 -0.1066 -0.2504 -0.2188 -0.1902 0.9195 -1.0206 -0.5742 0.1029 0.8138 1.1357 1.3192 -0.621 1.4911 0.5489 -0.2775 0.9545 -1.7755 -0.3742 1.5297 -1.944 -1.3937 1.096 1.6753 2.2304 -1.2226 2.2936 0.8597 0.5448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BD7A600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.7383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18410289259043201413 108634 29 17980491375205831230 1100329 8 18123464140767655112 11370993 70 18262511602008845149 11578080 2 17461727194595137100 12156800 1 17548946276606943634 12553582 1 17833558890104298990 128993 33 9725333755526846667 13032168 30 18059019521973900513 13052359 8 18047749596730154080 13083527 12 18192129534800391858 13140716 1 18411707564544371202 14178342 30 18053939550799767344 14787075 74 18054788661270076925 14844126 61 16386478309805798386 14866123 147 18264192764832788938 17138139 8 17625516249517775887 20442098 301 17839184008845684195 20645477 70 18409444757156657373 21421861 104 18269006284403559929 21731516 1 17757282474192814339 22445834 79 18124329198166685153 2255824 54 18337123258795438116 23419403 2 13988265603630566376 23559900 14 18267857281472272281 238 59 18336283257465220042 257057 1 17686330972020628430 3052486 1 17908400791360383930 33824 294 18409167718522551575 34934 24 17989488541617538917 352729 6 18052832626169415900 3797600 57 17846213345542936290 5486654 2 18268997668514995700 6287921 2 18057598772615422074 6438718 38 17481725451563131022 6992083 37 17404871345290882753 7097593 13 17837221380505903200 81228 2 17761219113021430152 90316 7 17184753493918556851 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 413.32 6.5 4.64 1.21 5.33 1.52 0.13 -0.55 0.07 -4.24 0.76 0.2 0.09 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 884.154 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 6 67 24 57 35 61 64 19 63 27 46 28 42 62 26 12 47 48 53 52 31 54 21 22 18 9 4 66 14 2 51 45 38 13 59 23 36 33 49 56 41 29 25 37 8 34 15 30 32 40 39 43 20 55 60 44 50 11 3 7 5 58 16 10 65 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.34 10 0.08 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.36 5 -0.65 6 -0.57 7 0.14 8 0.34 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 11 anion 6 10 14 15 16 17 20 rings 6 9 12 13 18 19 21 rings 22 1 1 0 0 0 0 0 1 1