17186505 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 8 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 2 3 4 4 4 5 5 5 6 6 6 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 8 9 7 9 12 8 9 13 7 8 10 11 22 14 16 23 24 25 26 27 28 15 29 17 18 30 31 32 19 33 20 34 21 35 21 36 37 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 11 10 16 14 29 15 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 -0.0884 3.091 4.4359 2.166 3.7795 1.4404 1.0761 2.8317 3.5253 0.4603 -0.965 1.867 5.1803 -1.5167 -2.9215 -1.7386 -3.8531 -3.326 -5.1889 -4.6619 -5.5934 0.6972 2.1815 0.8036 2.4384 5.5693 5.316 5.75 -1.0209 -2.7923 -1.2993 -1.7016 -3.5532 -2.6152 -5.9143 -4.9772 -6.6336 0.9804 -2.485 1.9719 1.4978 -0.2552 -0.8101 0.6221 -1.2857 1.1371 -1.7228 -1.4614 2.9271 -0.6351 -0.4248 -0.0085 -2.3803 -0.5471 0.9259 -0.1512 1.3217 0.7831 -2.7845 3.3101 3.1352 3.4469 -0.1607 -1.7165 -0.2594 -0.0039 -2.1073 -2.3688 -3.4073 -1.2765 1.3544 -0.5705 2.0486 1.0912 0.3419 -0.189 -0.1384 0.0602 -0.1722 0.0761 0.1719 -0.1074 -0.0903 0.1596 0.3393 0.1037 -0.3387 -0.3255 -0.2562 1.2519 -1.1439 0.6972 -1.0782 0.7628 -0.1249 0.1144 1.0798 -0.0388 -0.6719 -1.2455 -0.4131 0.5176 -1.2065 1.3551 2.2554 0.8726 -1.8925 1.3994 -1.7693 1.5057 -0.0736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01063EC900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 89.2072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906453225861851534 10595046 47 18273491295459802991 10906281 52 18339658775817049834 11471102 20 18411135848879073292 12107183 9 17624141494920969033 12236239 1 17917991663854242853 12633257 1 18187352242967084650 12644460 14 18041273275273320186 13140716 1 18335136557189888538 15099037 51 18410576175885640974 15196674 1 18410856594004822194 15848702 151 18200876154410978103 17834072 33 18272929436327789607 18186145 218 18334569127659521135 18681886 176 17846770828288034146 200 152 17847061086124601579 20612939 158 18410573976625002205 20645477 56 17894348882412633927 20645477 70 18202568375957537630 21033648 144 18335691797376482829 21033648 29 17531232955616049813 21267235 1 18342465811142540822 21478907 32 17906733597047375622 21641784 216 17896901871530531676 221357 26 18338791226514283157 22289505 5 18338228276275953740 231179 274 17821718442753084197 23402539 116 18201997698883118821 23402655 69 18343580763251469215 23559900 14 18411697729517695200 25 1 18407758131593879155 29717793 49 17632578227586597389 335352 9 18410013230749472118 3380486 145 17181103644086786403 34797466 226 15913323641052041137 34934 24 18411133663020593298 3545911 37 18409168835525226343 4072396 5 18337658768714482450 474 4 18409727374578857209 495365 180 17987786536108546960 5104073 3 18261953059008192922 543358 83 18413109450707529382 602551 16 16009043833626805001 633830 44 18337387150397624007 8272917 22 18271810081624480878 9709674 26 18339083795027632535 9971528 1 18272083860367651018 9981440 41 17479152607207480121 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 11.25 2.48 0.89 4.42 0.29 0 2.76 2 -1.93 -0.47 0.9 -0.18 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 867.488 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 -0.15 11 -0.14 12 0.3 13 0.3 14 -0.18 15 0.03 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.42 5 -0.42 6 0.03 7 0.62 8 0.62 9 0.69 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 15 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings 21 0 0 0 1 1 0 0 1 1