64962687 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 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 9 10 7 9 13 6 10 24 9 11 12 8 10 22 14 15 23 16 25 26 27 28 29 17 18 30 31 32 33 34 35 36 37 38 19 20 39 21 40 21 41 42 1 2 2 1 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 2 1 1 1 1 2 1 1 6 5 9 11 12 3 1 7 4 8 10 22 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 1.3911 -0.2148 -2.2824 0.1141 -2.3967 -2.1427 -0.5306 -0.7709 -0.6513 -1.8 -2.5024 -3.0155 1.5572 0.5457 -1.7574 -1.6747 2.2345 2.2706 3.6254 3.6616 4.3391 0.1308 -1.1926 -3.2461 -3.5643 -2.3465 -4.0782 -2.7721 -2.9042 1.1299 0.3572 1.1588 -1.4398 -2.773 -1.8282 -1.8307 -1.9646 -0.6031 1.7645 4.1686 4.2173 5.4221 0.2244 1.7693 -1.6762 0.0387 0.315 1.0569 -1.1962 -2.2146 1.0112 -0.8796 2.5325 0.5361 0.1501 -2.8516 -3.2886 3.1011 0.2398 0.164 0.3433 0.2673 0.3571 -1.6594 -1.7332 0.5404 2.6249 3.1385 0.7089 1.032 -0.5385 -3.2147 -3.7085 -2.1604 -3.7653 -2.8965 -4.0811 2.5689 4.1436 3.1052 0.0919 0.4137 0.2771 0.4374 -2.6304 1.686 -1.8986 0.1476 -0.7796 0.446 -0.3255 0.7849 0.8149 -1.0935 0.1884 1.5913 0.0932 1.2273 0.3284 -0.9417 -1.1228 1.2917 -1.1403 1.2742 0.0582 -1.0687 1.672 -1.2894 -0.074 1.0896 1.3836 2.5375 1.746 0.3751 1.8843 1.8046 -0.6051 0.2151 1.083 -1.8852 -1.1152 -0.7216 2.2508 -2.0793 2.2073 0.0447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF407F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.15 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16272215145791272141 11578080 2 17318133428687430012 11582403 64 16477899652233776296 11640471 11 18113337483877504980 121448 382 18340470214818060865 12173636 292 18260556644717699844 12788726 201 17972904688891532359 13134695 92 16533124573574577237 13140716 1 18268148854085602393 13538477 17 18115035215571582706 13681431 1 17477760655529893239 14115302 16 18043239339560986343 14181834 199 17545863950540410103 14817 1 9030234221259567919 16752209 62 18189044472592739707 16945 1 18408317804492229522 17357779 13 17772738601434203607 18186145 218 17845940606767381304 19765921 60 18198338455624834529 20510252 161 18192430990218385674 20511035 2 17687463468970799021 20600515 1 17981054320516092707 20645476 183 18261405415970106168 21339142 149 18271522086913619378 21524375 3 18197784297442964261 23402539 116 18269825553493980855 23419403 2 17697294567612459449 23557571 272 17988374766149860084 23559900 14 17774721958040620022 305870 269 18118120268920820576 3797600 57 16882214378391167728 394222 165 17908709427826377857 4340502 62 18262249807278952377 576247 118 17693123037244283142 5845 1 8959057696591292381 6992083 37 17676762128572091286 81228 2 18270400619481396779 90525 40 18041005015974074458 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.34 5.53 3.07 1.91 4.92 1.32 0.73 -1.79 -0.38 -3.03 -0.28 0.3 -0.12 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 856.114 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 41 30 14 21 26 20 3 29 51 36 50 35 32 38 43 13 23 37 18 2 48 44 33 11 45 19 40 10 39 28 16 46 8 49 9 27 24 17 31 34 15 47 22 12 25 5 4 42 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 13 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 0.37 3 -0.57 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 7 0.36 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 14 15 hydrophobe 6 13 17 18 19 20 21 rings 6 4 5 6 7 9 10 rings 21 2 0 2 0 0 0 0 1 3