71491924 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 7 7 6 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 25 26 8 4 5 8 6 7 11 6 27 28 9 10 29 30 31 8 12 14 15 32 33 34 13 35 13 36 18 16 37 17 38 19 39 19 40 20 41 21 22 23 24 42 25 43 26 44 26 45 46 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 3 1 1 2 1 1 1 2 1 2 1 1 1 1 5 2 9 10 29 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 -1.7591 -2.7689 -0.2267 -2.6335 -4.1198 -1.3409 -0.3853 -1.6649 -4.9744 -4.734 1.0743 0.8705 1.7863 -4.9583 -5.7783 -5.7461 -6.5662 3.1877 -6.5501 4.3708 5.7793 6.6577 6.2745 8.0313 7.6479 8.5264 -2.65 -3.4648 -4.0806 -1.3718 -1.1517 -4.7279 -4.1602 -5.7659 1.3867 1.0974 -4.3343 -5.8196 -5.733 -7.1912 -7.1631 6.2871 5.6025 8.7154 8.0336 9.5958 0.2217 0.8114 1.0526 0.9157 0.7787 1.6076 0.552 0.5036 -0.2502 2.1766 0.9778 0.1626 0.4241 -1.5798 0.1316 -2.5279 -0.8163 0.1771 -2.1461 -0.0318 -0.2804 0.6945 -1.4985 0.4515 -1.7417 -0.7666 -0.106 1.4758 0.4971 2.6764 1.4841 2.642 2.8481 2.1701 1.3263 -0.2694 -1.8898 1.1511 -3.5634 -0.5201 -2.8842 1.649 -2.2685 1.2106 -2.6901 -0.9559 -2.4319 -0.4204 0.7121 1.0389 -0.959 1.4521 -0.5573 -1.2385 -0.2506 -0.9221 1.1095 -0.9854 0.0673 -0.6718 0.8233 -0.0189 1.4762 0.0742 1.0552 0.0801 0.0872 0.56 -0.3782 0.5672 -0.3711 0.1017 1.4384 1.473 -2.019 1.2119 2.5229 0.0683 -1.5727 -1.2915 2.0853 -1.9513 -1.5059 1.1911 -0.3462 2.3136 1.564 0.9262 -0.7497 0.9353 -0.7335 0.1072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442E15400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.2975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702306754031137394 10299344 5 18342460357061556494 10554248 39 12973878188026730266 10674148 151 18040155128795335801 11315181 36 18410575080637559337 11386260 185 13407083579359860758 11991303 11 13912615990909082128 12166972 35 18333453166370987212 12236239 1 18202280274162981668 12539745 222 18341339946856207009 13288520 33 18113899364758434069 13668630 136 18334859390535088166 13673619 4 18259983798948937517 13685833 64 18413670210628465472 13782708 43 18040991852068117338 13885169 127 18336264557003818865 13911987 19 13623522472760655537 14251764 18 15697995236913711052 14344974 204 18198626729715273103 14556957 393 14490477439111502183 14729087 3 10663821866723201626 14767858 380 15285354024683038762 14849402 71 17130983325673001768 15183329 4 14345796041823700264 15352257 5 18409730651665985946 15419008 91 18264187202439125404 15461852 350 18113341899699666150 15716309 27 18343303677710248866 1577012 14 15357969028383191812 17093844 174 18131631171668384361 17780758 139 17703795825712848419 18335252 98 18412829110166817274 18608769 82 18342174492412478722 20105231 36 17489596666960737270 21150785 3 16226048898914257898 21304253 13 14549015494356251194 21521721 280 17131827708006498090 21623969 137 18060142029162956838 21756936 100 13758357787267252343 21792961 116 18271520901755983245 22288116 15 14923951184395136051 23081809 10 16009021744921523064 23424782 7 18260830427893221618 23522609 53 16271369763131290096 23569943 247 17830737557239732898 23576562 1 11386948738577622019 23845131 108 12582856024055996151 3178227 256 17632580470160808362 3383291 50 17967818287903938083 4169191 19 11314302824250741564 4339292 15 18338507638735598095 437795 83 12540682722211494719 444735 82 10807633616315033746 445580 167 16298394582495056934 4938544 92 18114739322938968189 5104073 3 16844463626194088150 5385378 56 14476972159952682732 54039377 194 16878235259692168171 5758199 1 14046024096225562324 58083652 198 16773784918337147217 5969126 39 16660357082659661783 6009941 240 18338796715614407917 636775 72 10519990352748299147 636775 8 18342468036832685190 6376802 90 18193840332302449429 6691757 9 14476959013226503613 7226269 152 13326861032641302259 9953998 17 18411985750314552961 999808 66 18343865523804626415 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 519.24 24.7 1.9 1.37 37.31 0.76 0.22 12.86 -4.06 -2.68 -0.09 -1.72 -0.25 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1137.332 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 6 2 3 7 8 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 11 -0.3 12 -0.15 13 0.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.02 19 -0.15 2 -0.66 20 -0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.05 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.44 6 0.26 7 -0.24 8 0.71 9 -0.14 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 6 1 1 acceptor 1 3 cation 5 3 7 11 12 13 rings 6 2 3 4 6 7 8 rings 6 21 22 23 24 25 26 rings 6 9 14 15 16 17 19 rings 26 1 1 0 0 0 0 0 1 1