70443413 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 8 8 8 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 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 18 18 19 19 20 21 21 21 12 21 17 34 17 7 14 6 7 9 8 11 10 14 17 12 22 15 16 13 23 13 24 25 18 26 19 27 20 28 20 29 30 31 32 33 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 0.2852 3.654 4.1667 -0.3624 0.1735 1.5501 -0.7243 1.9457 -0.2441 -2.163 2.4834 0.6966 2.0572 0.9634 -2.8518 -2.8588 3.3402 -4.2366 -4.2434 -4.9323 1.3007 -1.2974 3.5542 2.8399 1.2149 -2.3241 -2.3367 -4.773 -4.7854 -6.0104 0.7957 1.9109 1.9076 4.5936 -3.8691 2.6464 1.5804 2.171 -0.2008 0.1051 0.8684 1.4474 -1.5418 0.6938 -0.9443 -2.5714 -2.2734 2.4258 0.6345 0.5854 1.8719 0.4665 0.4174 0.3579 -4.8711 -1.8117 -0.7584 -3.0242 3.4822 0.7176 0.6299 0.4202 0.3329 0.2271 -5.8425 -4.8099 -4.8456 2.9279 0.0652 1.0176 -0.9234 -0.0533 -0.0071 -0.0162 -0.0266 -0.0439 0.0205 -0.0191 0.0025 0.0385 0.0296 -0.0614 1.1924 -1.2229 -0.0555 1.2 -1.2156 -0.0041 0.0829 0.0282 0.0056 0.0446 -0.0874 2.1396 -2.1758 2.1432 -2.153 0.0016 0.1029 0.9904 -0.8285 1.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432E19500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.682 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689997839020793927 10693767 8 18130785616603022910 10967382 1 18410293596975559190 1100329 8 18411132537681451306 11582403 64 17028199840420594349 121448 382 18055055812604591309 12236239 1 17775570858005343269 12553582 1 17907865002896738863 12730499 353 18408046217221239769 13052359 8 18121493824277547690 13140716 1 18411135853000422234 13533116 47 18342458094135888337 13583140 156 16445006816811565076 138480 1 18122343475998476834 13911987 19 18262238944663907901 14790565 3 18338532892864139108 14863182 85 18261970620839419333 15309172 13 18337955691934416369 15842332 3 17845087377554803411 16945 1 18266458706960630702 17138139 8 17483926618439874703 1813 80 17698450918415983767 18915476 22 18263068956089320021 19591789 44 18337963388716303274 19784866 34 18341045306723474033 20101258 96 17403467273374966522 204376 136 18337110193088419501 20645477 70 18262227833951946141 20739085 24 18262813877528520608 21285901 2 17676757683550264677 21452121 199 17758388578833124090 21796203 349 17834427551556709707 221490 88 18191309264945674111 22182313 1 18193297362273183314 2255824 54 18341332180263150743 23114952 82 17970620797098198645 2334 1 18337953518701979078 23559900 14 18120642540126336579 23598291 2 17988081084949921237 257057 1 17688866436991137750 2748010 2 18264223541718884658 3091708 16 9260526188520546826 33824 294 18408886239445922569 350125 39 17832714847568869537 3886686 26 17621280926680892864 458136 41 18337684052237186453 474 4 18413105065477413521 58779409 8 18192721265667319606 58807428 26 18339346557358855570 59682541 52 18121470516302657053 633830 44 18131359638866159293 6669772 16 18341059570964090030 7097593 13 17838346181222592129 7364860 26 18339080389102326778 77492 1 17775564213548225717 81228 2 17399230244986647456 8272917 22 18339364072214675021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 7.38 4.3 0.96 7.05 5.64 0 -3.32 -0.14 -5.89 0.28 0.79 -0.25 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 912.396 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 11 -0.15 12 0.08 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.5 4 -0.62 7 0.31 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 17 anion 6 10 15 16 18 19 20 rings 6 4 5 6 7 8 14 rings 6 5 6 9 11 12 13 rings 21 0 0 0 0 0 0 0 1 1