64962519 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 17 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 16 9 10 6 9 14 8 10 27 7 10 22 12 13 23 9 11 24 15 25 26 28 29 30 31 32 33 16 17 18 34 35 19 20 36 37 38 39 21 40 21 41 42 1 2 2 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 1 1 1 2 1 1 1 1 1 1 1 2 1 1 6 4 7 10 22 3 1 8 5 9 11 24 3 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 2.1715 -0.201 -1.5776 0.3967 -1.9294 -0.1643 -0.6288 -1.867 -0.4695 -1.2659 -2.9488 -1.5319 0.5684 1.8256 -4.3231 2.719 2.3031 -5.4085 4.09 3.6741 4.5676 0.6184 -1.206 -2.0376 -2.9893 -2.7232 -2.6565 -1.7612 -2.4987 -1.0518 1.0811 0.2418 1.2908 -4.3172 -4.5717 1.6252 -5.4672 -6.3832 -5.2154 4.7997 4.0461 5.6351 -1.1558 2.4402 -2.6339 0.1736 -0.3837 -1.1674 -1.3758 0.9303 1.2686 -1.4765 1.1481 -2.6044 -1.5122 0.3753 1.3194 -0.1881 1.15 1.5093 0.0233 1.3614 0.7981 -1.9063 -0.5134 1.6222 0.306 2.0403 -0.554 -2.8171 -2.45 -3.4996 -0.562 -1.8368 -2.2499 2.1872 0.4419 1.5963 0.6426 1.6333 2.3985 -0.4088 1.9639 0.9625 -2.2537 -0.0254 -1.1792 -0.1407 -1.3982 0.1 1.5381 -0.8031 -0.3026 -0.8991 0.2438 1.6414 2.4779 -0.0205 -0.3998 -0.9315 1.0365 0.6476 -0.7855 1.1826 0.2716 -0.1128 1.8875 -1.6392 0.9423 0.8409 -2.0864 2.6924 1.1521 1.2318 2.6246 3.4726 2.113 -1.0697 -1.0074 1.7594 1.3137 0.1653 1.2562 -1.4865 2.006 0.3856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF3FD700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.0244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17703784833978875821 10906281 52 18341906211770584236 10922049 32 18411422774211461037 11578080 2 16700320065500673307 12532896 13 18408037411989949139 12633257 1 17970042604823126520 12788726 201 17462876463524635387 12969540 114 18340190900664023197 13140716 1 18189895490614104080 13538477 17 17385731330564010288 16752209 62 17604720000321370146 16945 1 18269253730238352468 17980427 23 18190170381864964388 18222031 100 11023812956210381589 18769570 83 13973692681048367211 200 152 15554447401233027100 21339142 149 18189322632059880330 22224240 67 18260833692248143681 22956985 138 16735229284974096619 23419403 2 17400979194546454107 23557571 272 18271248347441897926 23558518 356 18048027768945988669 23559900 14 18334576854922884604 276578 36 18040712519990015064 298252 57 18272369750576088175 427121 178 18187371973920189945 4340502 62 17822016359386856585 465052 167 15068635863422357633 495365 180 16773500123593049136 59755656 520 18040715857222094218 69090 78 18201996616630624565 7495541 125 14260768651796064381 81228 2 18044366356174714745 9981440 41 17051020384528310905 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.34 7.69 2.46 1.87 2.41 1.1 0.11 -5.11 0.3 1.62 0.65 -0.7 1.19 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 847.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 12 24 9 33 6 20 14 26 38 28 29 34 2 22 21 19 37 13 27 15 4 39 40 3 7 23 16 18 31 17 10 25 30 11 35 8 5 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 14 0.12 16 0.18 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 27 0.37 3 -0.57 36 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 8 0.36 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 12 13 hydrophobe 6 14 16 17 19 20 21 rings 6 4 5 6 8 9 10 rings 21 2 0 2 0 0 0 0 1 6