72703539 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 16 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 16 19 20 10 11 18 25 42 25 9 18 30 20 24 10 13 14 12 26 27 15 28 29 16 31 17 32 33 34 35 17 36 19 37 38 21 22 25 23 39 24 40 41 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 42 2.6128 -2.9814 2.8427 -0.7642 -2.7159 -4.6119 0.6742 -1.9674 1.7038 2.7752 2.8758 2.2043 1.6534 3.7962 2.2153 2.6744 3.7458 -0.4655 -1.3562 -2.5638 -2.8457 -2.4931 -1.8779 -1.6392 -3.4915 3.9213 2.3539 2.712 1.1741 0.7797 0.8527 4.6414 1.6775 3.2395 1.7298 4.5492 -1.4603 -0.9369 -2.694 -1.5948 -1.164 -3.1575 -4.1963 -0.0376 1.3031 -2.1961 -2.0578 -1.4341 -0.3414 1.9627 -0.8044 0.0245 2.3465 3.5812 -2.1096 -0.4521 4.743 -2.5862 -1.7573 -1.0329 -0.1908 0.7556 0.149 0.8246 2.0687 2.5895 -1.1519 2.5637 2.0431 3.872 3.3405 0.6217 -2.8022 0.1787 4.4874 5.0221 5.6171 -2.1157 -0.6986 0.8014 0.3977 2.6141 3.5574 -2.9306 1.3099 -1.9684 -0.7411 -1.6018 1.5674 0.4799 -1.4295 -0.5405 -0.6065 -0.2734 0.2304 -0.3509 -0.1174 0.5489 0.6261 0.705 1.0383 -1.8606 -2.7486 -0.4182 0.7952 1.9581 1.8732 0.6117 0.9129 0.4773 1.1474 -1.2785 -0.6372 -1.7408 -0.3341 0.8104 1.5447 0.893 0.1811 1.6768 -3.7124 -2.9378 2.9373 2.7662 0.4918 1.6418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04555E3300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.0884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18115323257474427466 11578080 2 17748829605235270477 11582403 64 15585051297953682012 12156800 1 16028781424428884004 12403259 327 18046089076416315001 12633257 1 18121234081756181843 128993 33 16486428576640794883 13583140 156 18334851719042931431 13965767 371 17340969984569342336 14787075 74 17694226972946557743 14955137 171 18410859841949774342 192875 21 18125987292034933957 19930381 70 18334858376289667617 23559900 14 17894630383090278021 238918 7 16469532115090466912 35225 105 17393058643587071132 3797600 57 17987817326338656288 392239 28 17978809113461318146 469060 322 17396124103205749901 7097593 13 18263934232600597914 7288768 16 17763466518730488128 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.77 7.23 4.89 2.1 0.16 4.08 0.71 -2.79 -2.31 -4.81 -1.81 1.83 -0.61 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 999.478 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 70 28 29 15 67 4 50 47 43 42 31 27 21 57 66 59 46 13 6 14 1 55 65 32 68 7 73 51 54 45 11 44 71 38 72 61 53 25 49 8 22 3 30 12 9 41 56 40 52 5 62 19 33 18 17 20 37 34 26 10 35 58 63 64 23 39 16 74 48 36 24 69 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.18 10 0.08 11 0.28 13 -0.15 14 -0.15 16 0.18 17 -0.15 18 0.57 19 0.29 2 -0.33 20 0.41 21 0.09 22 -0.15 23 -0.15 24 0.16 25 0.63 3 -0.36 30 0.37 31 0.15 32 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.65 6 -0.57 7 -0.55 8 -0.62 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 3 5 6 25 anion 6 8 20 21 22 23 24 rings 6 9 10 13 14 16 17 rings 25 0 0 0 0 0 0 0 1 3