71132391 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 17 10 40 13 41 4 6 7 8 5 18 19 10 12 20 21 22 23 24 25 26 27 28 11 13 15 15 14 29 30 13 31 16 32 33 34 17 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 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 -1.4272 1.5053 -3.5144 -2.862 -1.354 -3.0423 -3.0823 -5.0499 1.4324 -0.7101 2.9228 -0.6046 0.7885 3.5516 0.6831 5.0744 5.6886 -3.1746 -3.2921 -3.6068 -1.9899 -3.2073 -2.0025 -3.5724 -3.3547 -5.5073 -5.3927 -5.4319 3.3142 3.2362 -1.097 3.1457 3.2809 1.1835 5.4893 5.3559 5.3182 6.7778 5.4518 -0.8134 0.8918 -2.5806 1.8122 0.5195 -0.2237 -0.3161 1.9876 -0.087 0.5056 -0.4528 -1.491 -0.5435 0.7903 0.722 0.1697 -1.5593 0.0369 0.7102 0.2567 -1.2322 2.5894 2.102 2.439 -0.0065 0.4246 -1.1467 1.0527 0.9662 -0.521 -0.1204 -1.5956 1.6986 -0.2546 1.2326 -2.475 0.4861 -1.0226 0.2599 0.6039 1.7788 -3.2977 2.5317 -0.1534 1.4326 -0.5773 0.6227 0.6289 -0.5363 -1.9232 -0.487 0.6511 0.2401 0.6565 1.0288 1.04 -0.5492 0.2513 -0.5544 -1.7713 1.5614 0.686 -1.2597 -0.8123 0.4482 -2.086 -2.7598 -1.9787 -1.3189 0.4462 -0.5118 1.5907 0.661 1.3649 -1.4767 -0.5471 -0.0546 0.3553 -0.5511 -2.6978 -1.7539 -1.7896 -0.3877 1.6601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D64E700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.3332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 11170211872533074876 11796584 16 13973963199300008453 12251169 10 11458431206550578777 12670543 26 18129948875395223652 12670546 177 18201998858682661508 12892183 10 13695863671694145685 13288520 33 14548740594652670765 14350574 20 17988643034197048303 14420673 8 9004016676472360028 14911166 2 18273214200964651306 14993402 34 18273495663077585114 15209294 21 14056997209074543790 16945 1 18343574140427898715 17959699 21 18114752620199621924 1813 80 13686306798514914456 18186145 218 18059558201246499633 187816 3 18130791144035443218 193927 3 13470696974854653188 19784866 170 10809342209189559840 19784866 240 14979962488082521629 200 152 14692573208620041830 20645476 183 18187367661815768378 20645477 70 16702301274227867436 20739085 24 15105247045147910800 20871999 31 18130796624720018816 21069387 34 16128658586910424306 21637258 2 14117510992025614508 22079108 93 15068629313517934240 22182313 1 17984694782251689666 22713019 99 17418655067848823134 22854114 59 12757149065085784027 23114952 82 18050567343936313631 23227448 37 16588317132178593324 23379529 103 16770681126003548415 23402539 116 17560529404430965840 23402655 69 18198893739478422121 23493267 7 17967250892711320219 23557571 272 17968107455461928467 23559900 14 14764050281983044698 25 1 18340196393821361411 25147074 1 17913497835230199994 26918003 58 11600005440218229001 2748010 2 18055624277058904019 2838139 119 17385719197281542908 3759504 43 17967818270681675530 4175511 318 18335706052541775318 465052 167 10951757612313135324 474 4 16081379578547837084 5104073 3 11242508013323365749 559249 180 13398084041075736847 58807428 26 11386367071510204504 69474 34 11746944204166757399 76465 3 11455588990510156637 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 9.92 1.74 1.43 8.06 0.45 0.24 -4.25 5.5 -0.65 0.08 0.38 -0.45 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 681.523 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 200 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 34 45 37 36 30 46 39 3 41 43 26 32 38 29 23 42 44 40 7 6 25 24 12 9 16 15 31 48 13 10 27 35 28 19 5 11 18 33 2 47 20 14 22 17 8 21 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.53 10 0.08 11 0.14 12 -0.15 13 0.08 15 -0.15 2 -0.53 31 0.15 34 0.15 4 0.14 40 0.45 41 0.45 5 -0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 donor 1 17 hydrophobe 1 2 donor 4 3 6 7 8 hydrophobe 6 5 9 10 12 13 15 rings 17 0 0 0 0 0 0 0 1 28