56840763 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 21 21 22 22 23 14 42 16 43 6 12 32 18 20 6 7 8 9 24 25 10 11 26 27 28 29 30 31 14 33 15 34 13 17 18 19 16 16 35 20 36 21 22 37 38 23 39 23 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 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 -3.7137 -4.3903 0.4874 4.3064 -1.7491 -0.3803 -2.4647 -1.5114 -2.6364 -2.7731 -2.8034 1.7792 2.6144 -3.42 -3.4506 -3.7589 2.2084 3.8872 2.2094 3.47 4.7165 3.0589 4.314 0.0865 -0.549 -2.4562 -0.8849 -1.003 -3.6303 -2.7789 -2.188 0.1558 -2.5131 -2.5863 -3.7087 1.6185 1.2414 3.8601 5.7046 2.7433 4.9835 -3.4053 -4.5448 -1.098 -2.9128 0.9785 0.6161 1.9486 2.0616 0.6345 2.1309 3.135 0.355 -0.2767 0.8321 -0.2396 -0.8356 -1.4672 -1.7467 1.7876 -0.3096 -1.2235 1.6347 -1.3745 -2.2776 -2.3527 3.0165 2.0878 2.153 1.3403 3.0815 3.0827 3.1613 4.0938 0.2748 1.0548 -0.1097 -2.1689 2.6418 -1.2118 2.3506 -1.4562 -3.0363 -3.1717 -0.3578 -3.4171 -2.5526 -0.5591 0.3856 -1.3171 0.7794 0.051 0.4141 2.2991 0.3296 -0.9173 1.4145 -0.1733 0.1702 -1.2484 1.0834 -0.248 -1.0831 -0.4339 1.088 -1.6216 -0.0923 1.4113 0.8202 0.3278 -1.033 2.8554 2.7264 2.5023 0.7902 -0.7563 0.6155 1.0298 -1.7066 2.4634 1.8722 -1.3922 1.5783 -2.3377 -0.5414 2.121 1.0667 -3.103 0.2581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363523B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.1546 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18337957770645606440 10090160 65 17979354484383303748 10616163 171 18338522932412349970 10622 236 18263063453641056683 10928967 22 18130224977242117351 11552529 35 17774715351531671026 11578080 2 18267560469584754552 12363563 72 17703212001643433229 12553582 1 18201441432220628295 12596599 1 18195540203043246702 12714826 92 17846504720651665265 12788726 201 18272377430183543585 13009979 54 18341053995806005786 13224815 77 18343304755899942992 13583140 156 16342557459040896354 13631057 29 18341898536573764256 13726171 33 17773623635302056408 13911987 19 17392218603497425892 14576447 43 18335144219659425286 14787075 74 17985269822855209768 15099037 8 18335704909895962208 15537594 2 18267602349641195371 15842332 3 18265915600030865312 16752209 62 18272643520186128749 17349148 13 18040714779823496432 20291156 8 18341332279289614859 20554085 129 16842209550559765089 20645477 70 17530690905179095144 20681651 13 18342186522489242520 20775438 99 17118009251595640287 20775530 9 17839736307623791887 21054139 6 18334864961160159156 21634736 98 18260834795627295250 22393880 68 17022895761710040642 235170 7 16878222081814527719 23559900 14 18341035355347780520 23598288 3 18271534100174770061 23728640 28 18197779895497203177 238 59 17530681047959937178 27216 239 10375869701831712303 3027735 51 18129087936732953439 312423 11 18337121102500049458 312425 83 17023172821280698783 339767 52 18339345393148768502 4017518 198 17261863356750490414 46194498 28 16588594247953584703 463206 1 18193273229073948075 602551 16 17203890769126376286 633830 44 16806185254302444792 7970288 3 18129382760020251079 85463 6 18060412521585985551 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 451.63 10.03 3.22 1.78 4.04 0.08 -0.18 -5.99 -2.2 -1.36 0.45 -1.03 0.08 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 985.038 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 62 73 10 70 29 79 17 106 26 68 82 38 67 59 103 98 24 95 58 45 4 88 13 37 94 109 25 60 16 69 54 18 28 72 51 99 74 44 112 33 102 41 8 3 75 19 108 87 66 100 97 83 47 86 93 6 107 64 77 35 34 105 5 85 104 31 84 111 80 65 101 78 12 63 40 90 81 55 110 9 32 20 48 36 61 15 53 52 57 27 49 23 46 39 71 30 76 89 7 2 11 56 92 43 21 14 96 42 22 91 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.53 10 -0.15 11 -0.15 12 0.1 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.31 19 -0.15 2 -0.53 20 0.16 21 -0.15 22 -0.15 23 -0.15 3 -0.87 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.45 43 0.45 5 0.14 6 0.37 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 3 5 8 9 hydrophobe 6 13 18 19 21 22 23 rings 6 4 12 13 17 18 20 rings 6 7 10 11 14 15 16 rings 23 0 0 0 0 0 0 0 1 30