70522774 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 35 8 8 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 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 17 6 11 12 18 5 7 8 13 14 9 10 9 21 10 22 23 24 12 25 26 27 28 15 29 16 30 17 31 17 32 19 33 34 20 35 36 37 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 7.817 -2.4521 -5.2364 1.6956 3.141 -1.092 1.0453 0.9518 -0.3485 -0.4419 -3.0593 -4.4178 3.8787 3.7973 5.2725 5.191 5.9286 -6.5187 -7.3237 -7.8285 1.5824 1.4136 -0.8156 -1.0166 -2.4632 -3.1768 -4.8882 -4.3019 3.4113 3.2661 5.8329 5.6876 -6.4098 -7.0267 -7.5087 -7.6748 -8.408 0.2476 -0.1168 -0.4205 0.0291 0.0807 -0.0695 -1.1037 1.1127 -1.1531 1.0634 -1.4007 -1.2382 -1.0935 1.3046 -1.0438 1.3545 0.1802 -0.2156 0.6467 1.8359 -1.9556 2.003 -2.0388 1.9075 -2.0697 -1.8351 -2.2186 -0.7538 -2.065 2.2404 -1.9668 2.3152 0.2472 -1.1794 0.2743 2.2519 2.4144 -0.0495 0.1045 0.1404 0.0386 0.0178 0.0823 0.5279 -0.429 0.5498 -0.4071 -0.0329 -0.687 -0.133 0.1489 -0.1532 0.1288 -0.0223 -0.4361 0.4786 0.1324 0.936 -0.847 0.9701 -0.7785 -0.6658 0.9664 -0.8209 -1.6636 -0.2691 0.2994 -0.2783 0.2387 -1.4241 -0.5565 1.4827 -0.8571 0.8435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434179600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7496 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 11314313862395846086 11089746 13 17917708020399180209 11315181 36 17203612618544068875 11796584 16 17632296808450178223 12091667 2 18272370897923251831 12236239 1 18343020008622525799 13167372 99 18412265008851047761 13533116 47 17703792488270564662 14251764 18 18410291406373433169 14251764 46 18411699889353280561 14428016 248 17749117703394377900 14933364 13 18409449185310202197 15048467 5 18413107260653977657 15183329 4 18131914841146315491 15461852 350 17632570579499732253 16087824 20 18337390423569645565 18006028 8 17632577158187200240 18335252 98 11241969269837415721 195137 175 18272378580601925297 200 152 18059856182204463290 20281389 69 18409448086141693241 20621476 66 18411421705244730173 20621476 8 18412265016865703086 21267235 1 18410016538095634422 21304253 13 18410011061264109973 21315763 28 18341893022178452703 220451 1 16660638583158548347 22224240 67 16343699946206401574 23402539 116 18272647991025739279 23536379 177 18272088309964403603 23559900 14 18265048214632395288 28498 318 18059860541343106894 29717793 49 17989491818413426070 335352 9 18335420196450431647 4073 2 18115310101937086570 4325135 7 18342176670176493764 4340502 62 15357694188898631170 4463277 17 18409448089977399741 5385378 56 17458622272695837931 59567204 34 18342458098378991609 59682541 35 8646478609947036446 59755656 520 17530678840199710499 6328613 192 18342740732664056049 8209 1 18411136943700094806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.79 22.09 1.54 0.71 20.25 0.17 0.01 6.26 -0.09 0.85 -0.01 0.16 -0.03 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 2 7 29 22 32 33 6 36 18 38 42 23 14 21 9 26 35 39 3 13 28 20 19 12 5 11 17 15 25 10 4 24 8 40 37 34 30 41 27 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.11 10 -0.15 11 0.28 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.42 19 -0.29 2 -0.36 20 -0.3 21 0.15 22 0.15 23 0.15 24 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 6 0.08 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 6 4 6 7 8 9 10 rings 6 5 13 14 15 16 17 rings 20 0 0 0 0 0 0 0 1 1