2721845 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 35 16 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 15 10 8 9 8 10 13 9 10 14 8 9 11 12 20 15 16 21 22 23 24 25 26 17 18 27 19 28 19 29 30 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -2.0168 4.5489 1.639 -0.5435 2.9155 1.7943 0.4946 1.7149 0.5087 3.0374 -0.6944 -2.0057 4.1673 1.8709 -2.6955 -2.538 -3.9376 -3.7802 -4.48 -0.7635 4.719 3.9771 4.7749 2.3707 2.4226 0.8778 -2.0062 -4.4987 -4.2025 -5.4471 -0.8323 1.4772 -2.6796 1.482 -0.7298 1.4073 -0.6262 -1.4561 0.8438 0.6929 -1.2425 -0.5792 -1.5052 2.8715 -0.334 -0.2016 0.2989 0.4314 0.6816 -2.3234 -1.3498 -2.5772 -1.1895 3.1262 3.293 3.3291 -0.3894 0.5025 0.7295 1.1746 -2.6275 -0.1474 0.3134 0.0142 0.101 -0.0573 0.1717 0.2041 0.0368 -0.0306 0.2702 0.2562 0.1314 -0.1966 -0.924 1.4832 -0.8775 1.5296 0.3493 0.3739 -0.8011 0.2336 0.9853 -1.1364 0.6496 -0.2107 2.4127 -1.786 2.4847 0.3857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029883500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.9388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060131068010537951 10967382 1 18409168814087261248 11471102 20 18408322181206341920 11543360 7 16056320660589428936 11640471 11 17917436453437215753 12236239 1 17989205937132520379 12553582 1 18337950065849213378 13140716 1 18264208187331828906 14790565 3 18191600854982713628 15196674 1 18409169926135787242 15219456 202 18040155123566398899 15375358 24 18113336409813596417 15653759 3 16950001439386295249 16752209 62 16845276277277911967 16945 1 18409167705600713490 1813 80 17913218559509327550 18186145 218 18411426145650005660 18219364 16 18113896112740086707 18785283 64 17823995621397140108 19049666 15 17387120975843671219 19784866 34 18409448128616281170 200 152 18272927198412470859 20645476 183 17989201577693534991 20645477 70 18335697222152480526 21486144 27 18113896095887304199 21639500 275 18337380642899476956 23175994 123 18188496752761628647 23402539 116 18271799147381212118 23557571 272 14476974397176917465 23559900 14 16226607360363624098 23598291 2 18131343094678106463 25 1 18334573568201953002 2748010 2 18047479099610776234 296302 2 18335422382636134264 34797466 226 15554162692098502432 34934 24 18272933833984235152 350125 39 17975705196404667155 474 4 18339079396965011472 5104073 3 18408324405851891099 6049 1 17385721408983822037 633830 44 18270124642390223644 77492 1 17917990564479856075 81228 2 17110414421990608570 8272917 22 18340774728368859271 84936 182 17914892269214175856 90525 40 17703792561031496279 9981440 41 17193452224454097056 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.1 8.34 2.19 1.45 1.05 0.26 -0.8 1.68 0.44 2.43 -0.05 -1.94 -0.37 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 785.464 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.5 11 -0.18 12 0.03 13 0.3 14 0.3 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.42 6 -0.42 7 0.03 8 0.62 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 15 16 17 18 19 rings 6 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 1