54750605 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 52 53 54 55 56 57 8 8 8 8 8 8 8 8 8 7 7 6 6 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 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33 14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 12 14 16 15 34 2 1 13 14 17 18 35 1 1 14 1 13 12 36 2 1 15 2 19 12 20 2 1 16 10 12 22 37 1 1 17 3 13 21 25 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 52 53 54 55 56 57 -0.9244 1.5404 -3.2888 0.3311 3.0121 -1.8343 4.228 -3.7195 4.8479 1.9314 6.014 1.0285 -1.2564 -0.2766 1.4122 2.2255 -2.7495 -1.1114 0.2263 2.7355 -3.5708 3.4179 -2.0259 3.6406 -2.8603 -3.2271 -4.7025 3.0632 1.61 -4.0071 4.8775 -5.4684 -5.1191 0.8275 -0.8867 -0.023 2.5058 -2.1783 -3.8633 -2.6357 -1.1802 1.8241 -2.8224 -5.0128 3.597 3.7804 2.6569 2.4088 0.7108 1.3776 3.8912 -1.0108 -6.3367 -5.7225 5.9917 6.9319 -4.3735 1.9914 -0.3968 -0.1726 -2.8747 -2.544 -2.6687 1.559 -1.9226 -2.1514 2.8324 -0.5965 0.6396 0.2847 1.3058 -0.6676 1.6079 0.6966 -1.0044 -1.6538 -1.231 0.4245 0.9339 -1.4821 -0.521 2.1182 -0.6682 1.1975 3.7558 2.5196 -0.9195 -1.1808 0.9218 -0.1328 0.3158 0.0821 2.0588 1.8571 2.2475 2.31 2.8909 1.3343 -1.2148 0.0092 2.0252 3.7107 3.6975 4.7738 2.0517 1.9175 3.4605 -2.8082 -3.0877 1.5323 -0.3293 0.2057 -0.9582 -1.9261 -0.2999 2.3728 2.5915 0.8819 0.8462 -0.8946 -1.151 -2.5481 -1.4047 -0.5423 -0.1579 0.2197 1.4026 0.7732 0.9793 0.2017 1.5702 0.6392 0.8205 0.4909 0.3134 -0.4662 -0.217 -0.2067 2.1467 -0.5231 -0.0037 -0.4738 -1.9341 -1.6663 -0.6578 -1.1352 -1.9673 -0.813 2.419 1.5285 1.2335 2.9958 2.5461 1.4055 -0.9688 2.8162 3.4252 0.6272 0.4829 -1.2988 -0.5302 -2.517 -2.0691 -2.451 0.5335 -0.5974 -1.3648 -2.8497 0.464 -0.3953 -3.2676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03436D8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.5111 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16009036038514311313 11513181 2 17627238848840394951 11578080 2 15719963397595386755 12035759 4 18413102849369240675 12236239 1 18201158767263611779 12553582 1 18262525797297797266 12788726 201 17704083906149183681 12969540 114 17749385970766209043 13140716 1 18117858804803391112 13224815 77 18186802512680433329 13583140 156 17894923918530692147 13782708 43 16588318167339961715 14068700 675 18272358738237931832 14289585 56 18116714015055653805 14294032 229 17344358744527588081 14955137 171 18121812476496434824 15238133 3 16661189369875551536 15420108 30 17407689414941725920 15510800 12 13973391535222168509 16090146 7 17989213621051098187 16752209 62 17846489310667437003 17349148 13 17846501426374566037 17357779 13 17967253070381480484 17909252 39 17700686539151297943 19862831 5 18272085050078866729 20511986 3 18201987842070597420 21033648 29 17022904587693695373 21033650 10 16628589971288251528 21857420 4 15759581275266367879 22182313 1 17823708653098832984 22393880 68 18114454647799670967 23559900 14 17202747281080413451 23569914 2 15360206727650336918 24771293 8 18343867728378643216 3004659 81 18201143408840434423 3388396 114 18269556211769278621 3633792 109 18341602699284840949 376196 1 17829885795951356376 4409770 3 15531373754661808615 5081480 168 17970093147744688476 574716 61 18339636841118519261 6086070 43 17603857935986517882 7808743 9 14129059201454414551 9981440 41 17619069873237762024 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.34 10.76 3.15 2.01 0.74 1.06 0.18 -0.72 -5.07 2.57 -0.66 -2.04 -0.01 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1367.156 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -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 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 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 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings 33 6 6 0 0 0 0 0 1 168