70031909 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 62 63 64 65 66 67 68 69 70 71 72 17 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 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 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 21 22 22 23 23 23 24 24 24 25 25 27 27 28 28 29 29 30 30 33 34 34 35 36 36 37 38 38 38 39 39 39 32 17 19 16 26 31 65 31 33 38 35 39 14 15 16 22 24 26 12 13 14 40 13 41 42 43 44 45 46 18 27 17 20 47 19 29 28 48 26 49 50 22 23 31 51 52 53 25 54 55 25 56 57 58 59 30 60 33 34 32 61 32 62 35 36 63 37 37 64 66 67 68 69 70 71 72 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 17 2 20 16 47 2 1 19 2 28 18 48 2 1 21 22 23 31 51 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 62 63 64 65 66 67 68 69 70 71 72 -3.4633 -0.4124 1.1971 1.7801 7.1368 5.3285 -1.3952 -3.4364 -0.1394 3.3012 -1.3505 -1.4034 -1.8688 -0.0269 -0.9863 0.6087 0.7344 -1.6874 -1.6699 1.9045 5.4519 3.9229 5.9834 3.7538 5.2674 2.3169 -1.1336 -2.7769 -2.4316 -1.8981 5.9325 -2.5342 -2.5845 -3.995 -3.6102 -5.0206 -4.8283 -1.4314 -4.5355 -2.0678 -0.4777 -2.1566 -2.9338 -1.2548 0.4148 0.6885 0.9299 -1.8174 2.7536 1.5879 5.8417 3.567 3.6052 7.0615 5.8374 3.2671 3.4454 5.5474 5.595 -0.6243 -2.9662 -1.9737 -4.1605 -5.9691 7.4686 -5.6691 -2.3151 -1.3902 -0.5419 -4.2222 -4.7779 -5.4047 -0.6264 0.3597 -2.307 2.5722 -0.4652 0.6397 2.5189 4.3373 -2.7166 1.3364 -4.7788 -6.0329 -4.7317 -4.1664 -2.2148 -1.8927 -0.4232 -0.9902 -0.2637 0.2561 0.1413 0.0601 1.3626 2.4948 2.6506 1.4953 -2.9535 0.7566 -0.5074 -2.4665 0.1486 -1.2382 2.1008 0.3333 3.0217 1.2543 2.5986 3.125 5.2116 -4.7143 -6.4516 -6.7698 -4.5914 -4.2761 -4.6041 -4.3974 -0.3988 -1.0162 -0.4027 0.5903 -0.7711 -0.7879 -0.1336 1.48 1.2045 3.4109 2.3371 2.9145 3.4756 -3.8986 0.4355 -3.0522 -0.7112 0.9235 -0.4694 3.2561 2.8345 4.2131 2.8016 6.2164 5.262 4.9521 -4.3202 0.8778 2.0374 0.8323 0.7787 1.6187 -0.0037 0.4212 0.1759 -0.4157 0.6388 1.4612 2.0461 0.329 -0.8722 1.0356 0.6066 -0.7309 0.6104 1.3134 -0.7476 -0.7973 -1.5054 -1.187 -1.0946 0.5596 -2.061 0.8356 -1.8236 -3.12 0.6766 -3.0068 0.5165 1.3675 0.7292 1.5802 1.2611 -1.2936 0.67 -0.1693 1.8364 1.2099 2.1847 2.8133 -0.5721 1.1274 -0.4734 1.3987 1.5016 2.3119 -1.2184 -0.2133 -1.8302 -1.3441 -2.5814 -0.8378 -2.2273 -0.0676 -1.737 -2.2213 -1.7569 -4.0326 1.6181 1.9936 1.7018 1.4529 -1.872 -1.1905 -1.8423 0.3678 1.737 0.0561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C9A2500000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 139.9641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17338491904272539003 107951 10 18341629095879490271 11115154 58 17412153819688999215 11445158 3 17678175992877714530 11763715 3 17469348257648219706 12156800 1 17615455675247863495 140371 6 17332788947943979665 14040221 310 17983591972960144204 14790565 3 18337118873460074136 15131766 46 16662916883416725540 15815584 197 17978825348896476769 15968369 153 17914331531052360506 17980427 26 18047752603439928711 19319366 153 18267586814480572849 21133665 82 18055934112690847652 21756936 100 18411136935374242586 23559900 14 17470176860514705259 3298306 158 18198636444587443340 3388396 114 17622721342378952380 3411729 13 18051426067425049185 3552219 110 17029397371317297638 3610482 184 18191886697977678948 4015057 19 15267050450505478184 4058900 60 18195544596742296953 469060 322 16155109623855022431 508706 21 18270975630204359934 6700243 42 17405761232861436718 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 753.42 11.64 7.06 2.82 21.79 5.01 3.41 -11.34 -0.57 -9.16 -3.2 -3.06 2 -2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1607.753 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 416.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 36 52 37 25 34 60 39 67 66 63 51 64 57 71 61 42 72 69 54 24 45 35 59 21 48 50 27 41 18 13 29 65 30 22 32 53 38 31 43 40 10 58 62 16 20 68 46 47 2 14 56 44 7 55 17 26 28 19 11 70 33 23 12 49 9 4 15 6 3 8 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.18 10 -0.66 11 -0.19 12 -0.2 13 -0.2 14 0.4 15 0.12 16 0.57 17 0.34 18 -0.14 19 0.57 2 -0.56 20 0.06 21 0.06 22 0.3 24 0.3 26 0.57 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.66 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 5 -0.65 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 7 -0.36 8 -0.36 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 31 anion 6 10 21 22 23 24 25 rings 6 15 18 27 29 30 32 rings 6 28 33 34 35 36 37 rings 7 2 9 15 16 17 18 19 rings 39 3 2 1 0 0 0 0 1 2