59265002 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 -1 8 1 1 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 19 8 8 21 21 7 9 25 10 12 11 13 14 16 12 22 17 18 23 15 24 19 21 20 26 18 27 28 20 29 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 7 -1 6 10 16 14 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 -5.2545 6.0476 4.4251 -4.1918 -4.6755 0.432 -0.0213 4.8564 1.7693 -1.2783 2.6405 3.9691 2.2266 -2.1138 -3.4078 -1.9396 4.4266 3.5553 -4.0672 -3.233 -4.1657 2.2837 1.5577 -1.6845 -0.0887 -1.3383 5.4547 3.9111 -3.7087 -1.2679 -0.7918 -2.2367 2.3174 1.5004 0.5063 -0.7596 -1.0586 0.7792 -0.8572 -0.2664 0.0055 2.0968 0.3206 0.1891 -2.1825 1.3231 2.3687 -1.1361 -2.3096 1.4594 -1.2933 2.9207 1.3147 1.2568 -3.0524 1.5728 3.3948 -3.2839 -0.4048 -0.7681 -0.4531 0.4932 -1.588 0.7938 0.8198 -0.4775 0.4653 0.5235 0.1597 -0.1668 0.4447 0.192 -0.1105 0.5051 -0.1875 0.1185 -0.1287 0.2026 -0.4331 0.1758 0.6802 0.1561 1.2335 0.7461 -0.4371 0.1024 0.1916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03884FEA00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.6588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18040981943805997069 10835480 77 18342451565380098560 11405975 8 18409730664296998488 12616971 3 14692574355149456963 12916748 109 18114462370108470139 13167823 11 18341048605173961374 13583140 156 17702657916476202128 13668630 136 17060068085234228518 14347332 77 18342451578201488927 14573314 32 18408040740621024876 15042514 8 18118128206912804483 15183329 4 18410575041971888320 15196674 1 18411138051907457592 17349148 13 15769780173342229422 17834072 8 18410572851417391132 17844677 252 18410864290628596576 18186145 218 18187076269564035072 200 152 17489872643524311314 20645477 70 18059864986692364902 21065198 57 18411420656560533960 21065201 7 18261385706354648650 21279426 13 18338517426496125414 21637258 2 15697425772233633727 21709351 56 18413106169331494606 221357 26 18340766030970277681 221490 88 18338806744346979594 22393880 68 18335416885263086098 23559900 14 18342453747196624096 3004659 81 18335140886991773634 32948 21 18333733503148962244 3545911 37 18339080513804324912 4214541 1 18410575097706385841 5104073 3 18410574011132460376 5207 123 18128543674234783158 5281201 14 18409732901906660460 5283173 99 18411135814356252920 543358 83 18335421227822961298 559249 180 18410571743506129098 59755656 520 18342178813871894913 633830 44 17385444358055476216 7399639 24 17550381182225329224 77779 3 18338517542265076360 90127 26 18041002868395832000 9709674 26 18192434284352800146 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.88 13.06 2.63 0.85 4.36 0.15 -0.1 -0.47 -3.78 -0.52 -0.01 -0.3 0.12 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 836.522 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 211.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 51 50 6 36 46 41 49 14 52 32 35 23 44 24 16 45 42 18 17 13 53 43 47 19 38 20 48 15 54 37 2 1 55 7 22 34 21 10 8 56 9 33 30 29 26 39 11 12 40 28 31 25 27 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 10 0.42 11 -0.15 12 0.13 13 -0.15 14 -0.14 15 -0.24 16 -0.14 17 -0.15 18 -0.15 19 0.54 2 -0.52 20 -0.14 21 1.05 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 4 -0.9 5 -0.9 6 -0.46 7 -0.49 8 0.91 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 4 5 21 anion 6 10 14 15 16 19 20 rings 6 9 11 12 13 17 18 rings 21 0 0 0 1 1 0 0 1 5