70501448 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 22 23 22 5 6 9 26 7 8 10 27 7 28 29 8 30 31 32 33 34 35 11 36 37 13 14 12 38 39 15 40 41 16 42 17 43 20 44 45 18 46 18 47 19 21 22 48 49 50 51 52 53 54 24 55 56 25 57 58 59 60 61 1 1 2 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 2 1 1 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 19 18 21 22 48 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6.2484 4.3887 -4.2539 -1.5176 -3.8697 -3.3948 -2.3779 -1.9017 -5.7388 -0.0339 -6.6051 -8.0894 0.7625 0.5332 -8.9643 2.1258 1.8965 2.6928 4.1498 -10.4421 4.4415 4.9123 7.0698 8.516 9.4518 -4.0525 -1.7491 -4.4297 -4.1244 -3.6249 -3.6337 -2.138 -2.1612 -1.6523 -1.3268 -5.9402 -6.0199 -6.3266 -6.4444 -8.2739 -8.3661 0.3359 -0.0679 -8.7095 -8.7724 2.7313 2.3194 4.5893 -11.049 -10.6752 -10.7362 4.1737 5.505 3.877 6.9702 6.74 8.8207 8.5999 9.1874 9.4117 10.4836 0.0622 1.252 0.4197 -0.672 -0.9751 0.8162 -1.0689 0.7265 0.4731 -0.7753 0.5327 0.6181 -1.6717 0.0252 0.6441 -1.7674 -0.0704 -0.9668 -1.0715 0.6952 -1.5239 0.2267 1.2026 0.853 2.0156 1.1484 -1.3836 -1.2267 -1.7337 0.1639 1.8404 -2.0935 -0.4236 1.4954 0.9672 1.37 -0.3881 1.4044 -0.3557 1.5199 -0.2425 -2.3024 0.7299 1.5158 -0.2479 -2.4713 0.5616 -1.8224 0.7145 1.5921 -0.1816 -0.7486 -1.7465 -2.43 1.4761 2.042 -0.0196 0.5501 2.8864 2.3076 1.7371 -0.3075 0.3477 0.4146 0.7961 -0.0964 1.6223 -0.4153 1.3075 0.7692 0.4929 -0.4856 -0.1261 1.2057 -0.4988 -1.3792 0.9271 -0.7774 -0.0645 -0.3644 -1.0259 -1.8098 -0.0689 -0.0367 -0.3526 -0.074 -0.3829 1.6018 -1.0031 0.6548 2.4745 1.9331 -0.7262 -1.276 0.5655 2.2104 1.369 1.3878 -1.0903 -1.1054 0.4703 0.4953 1.9809 -1.0665 -1.993 -1.9868 1.4918 -1.5538 0.3073 -1.9365 -0.4432 -0.4402 -2.5363 -1.948 -2.0559 1.0203 -0.66 0.2375 -1.4031 -0.6823 0.9803 -0.31 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433C44800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.2367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458061568825182088 10076449 9 15267344028942329155 10299344 5 15841835534640767475 10595046 47 17489033647364373714 10883706 142 16370723726030119523 11315181 36 18201725063682372067 11409948 35 17604143711534540202 11456790 92 13912327863408026125 11638347 137 8142083169874824053 12236239 1 18340208501418746843 12838862 33 18040990756624876309 13150687 139 18059866060582337166 13668630 136 12751238099217529360 13673619 4 14261344744449534683 13685833 64 12823291295731341627 14251764 46 18410573985156725893 14344974 52 17845929740252001233 15247644 1 13183020731184151965 15419008 145 12685082667114486847 155225 1 18260546731743666525 1754911 235 18273493477424807453 1818759 1 11743839170655785189 18335252 98 18131079263622693803 18643901 69 14189573044714647837 20105231 36 11959730473608972613 20554085 129 16877937240068897249 20721686 124 18341897381887867790 20812841 46 17385998448145546106 21095086 128 13398633848471677300 21150785 3 17203609285137549029 21267235 1 11600005449029969771 21403212 168 17603584140944095392 21585481 151 12175615201436228341 21781055 127 13624095210301336323 21792934 111 17095522894771819172 21792961 116 15769786753559551406 22224240 67 17530685424320920794 232437 2 10303815388579443500 23522609 53 16127837230524122427 23559900 14 17632291302343919347 23576562 1 16127797699117972209 246663 6 12679461993273465517 249057 3 17346316037705122484 300161 21 18113620071456616771 306946 40 17822002121417718565 4073 2 18340496642385686830 4325135 7 17489588965166340453 54039377 194 11167943567091440841 57828716 8 14548747176252121804 636775 8 14189575256554090861 9995097 26 13039183719449148392 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 502.75 30 1.59 1.27 17.93 0.15 -0.02 -19.62 -11.06 -2.63 0.1 1.01 0.15 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1009.608 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 75 44 59 79 58 50 66 64 54 48 77 46 19 6 16 15 14 21 78 25 26 67 74 73 55 10 49 42 52 70 80 43 29 22 60 17 8 62 72 7 63 41 71 56 39 81 36 28 32 38 57 24 34 51 31 30 45 37 13 68 5 69 12 76 27 61 35 40 18 3 23 2 47 82 33 9 11 53 4 20 65 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.43 10 -0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.2 2 -0.57 22 0.66 23 0.28 4 0.14 42 0.15 43 0.15 46 0.15 47 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 25 hydrophobe 4 9 11 12 15 hydrophobe 6 10 13 14 16 17 18 rings 6 3 4 5 6 7 8 rings 25 1 0 1 0 0 0 0 1 1