6379943 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 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 13 15 18 9 13 15 12 13 18 7 8 31 32 9 33 34 10 35 36 37 38 11 39 40 14 41 42 16 43 44 20 45 46 17 19 47 48 18 21 22 49 50 51 52 53 23 54 55 56 57 24 58 25 59 26 27 28 60 29 61 30 62 30 63 64 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 17 15 18 21 54 23 2 1 23 21 58 24 59 25 2 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 58 59 60 61 62 63 64 -1.8535 -0.6971 2.544 -1.3073 0.3451 -4.9968 -3.56 -5.9431 -2.6493 -7.3757 -8.2535 0.6522 -0.9971 -9.6928 -0.3926 0.3721 0.9835 1.3879 0.6665 -10.5629 1.9106 0.3214 3.2823 4.1998 5.6129 5.9838 6.5445 7.3217 7.8824 8.271 -4.9916 -5.3896 -3.5672 -3.1572 -5.9772 -5.512 -2.6337 -3.0667 -7.3458 -7.828 -8.2439 -7.8365 1.7073 0.0678 -10.1186 -9.7074 0.9737 -0.6773 1.7266 0.0868 -11.5873 -10.1826 -10.5948 1.6531 0.9043 0.5414 -0.7414 3.7375 3.9049 5.2815 6.2574 7.6239 8.6218 9.3124 2.4022 -2.1004 1.2649 0.1409 1.8503 -0.7514 -0.3935 -0.8762 -0.2164 -1.3141 -1.4827 3.276 1.529 -1.8298 -0.9097 3.8488 -0.4757 0.9467 5.348 -2.031 -1.4188 5.9029 -1.1157 -2.0696 -1.8207 -0.5843 -2.8276 -0.3484 -2.5917 -1.3521 -1.6988 0.0119 0.5312 -1.1753 0.0879 -1.5955 -1.147 0.5521 -2.2618 -0.5725 -0.5552 -2.2715 3.4356 3.8202 -1.0288 -2.7452 3.3141 3.6695 5.5305 5.8851 -2.2775 -2.849 -1.123 -2.4739 5.4053 6.9742 5.7653 -0.1532 -3.117 0.2185 -3.798 0.6139 -3.3732 -1.1691 -1.3535 -1.0863 -0.3322 -1.272 -0.8498 -0.8218 -0.4287 0.377 -1.6403 0.0572 1.2988 -0.7635 -1.1741 0.9163 -1.0334 0.6219 -0.7002 -0.6053 0.7088 2.1466 -0.4731 2.0822 -0.1409 0.0839 0.4178 0.9217 0.2217 1.2376 0.5378 1.0458 -1.3745 -1.5047 0.162 0.227 0.9001 1.0851 -2.2205 -2.3018 -0.4945 -0.6129 1.8838 1.9364 -1.0158 -1.5151 0.3008 0.3133 1.3676 0.8876 0.4989 -0.0508 1.8504 2.7667 2.7572 -0.5254 2.8637 2.1241 2.3054 -0.1778 0.0575 1.1224 -0.1746 1.6405 0.3885 1.2935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006159A700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.2115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11297750 10 18259974986246284973 11409948 41 12180106671606294640 11409948 8 18261386798072966018 11456790 92 18335712646149895099 12788726 201 18194100955545058722 13140716 1 18269549442689271516 13540713 5 17700402870189591735 13673619 4 17894347783307000087 14040221 304 8718833080856973203 14114211 68 17897459504530978028 15064981 194 18123193407937214420 15347590 135 18336250285639813674 15419008 145 18338806624853052905 17852330 31 18199187476977627907 19301679 30 18197783206764585590 20721686 146 12607403299592347059 20771845 171 17241620587621441140 21267235 1 18335417938083981286 21927370 108 18342459201187872289 23569917 315 17677890129389180698 23845131 108 17261032121897311936 2747138 104 18410008811317886114 283562 15 18195514897127522494 3178227 256 18409171030433493031 3383291 50 18040997340963515035 3552219 110 17917713492087354168 4461854 278 18272089409007703022 5104073 3 17979618058859140562 6058803 2 17412729976239295391 9962374 69 18340199813175018175 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 589.82 26.71 5.66 1.58 42.79 13.82 -0.34 -38.58 -20.28 -3.04 -3.22 1.93 0.56 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1199.37 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 340.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 12 42 23 35 29 7 26 8 24 21 41 44 2 39 32 43 13 11 19 28 30 34 17 40 33 14 4 38 15 20 6 16 25 36 27 18 3 31 22 5 10 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 12 0.3 13 0.69 15 0.62 17 0.03 18 0.62 2 -0.57 21 -0.15 23 -0.15 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.42 5 -0.42 54 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 22 hydrophobe 1 3 acceptor 3 10 11 14 hydrophobe 3 6 7 8 hydrophobe 6 25 26 27 28 29 30 rings 6 4 5 13 15 17 18 rings 30 0 0 0 2 2 0 0 1 1