5220152 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 5 6 8 24 17 19 12 13 15 16 43 10 11 14 31 12 32 33 13 34 35 36 37 38 39 40 41 42 16 17 19 18 20 21 20 22 23 44 25 45 25 46 26 27 47 28 48 29 49 30 50 30 51 1 2 2 1 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 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -7.2991 -1.2352 2.837 1.5271 -0.7498 -1.22 0.2301 -0.4926 -0.7033 -0.371 0.1181 -0.5534 -0.0725 -0.4519 1.1146 0.8461 2.53 3.5623 1.8398 3.2313 4.89 4.2217 5.8758 -2.9043 5.5423 -3.315 -3.7673 -4.6312 -5.0836 -5.5156 -1.7691 -1.0108 0.6671 1.1792 -0.1812 -0.2461 -1.6151 -1.1092 0.5601 0.6 -0.7138 -1.0587 -1.0893 5.1775 3.9852 6.9046 6.3111 -2.6388 -3.4477 -4.9512 -5.7598 0.0431 2.1673 -2.1159 2.9149 2.0419 3.4562 -1.6374 1.0098 -4.3654 -3.5645 -3.8391 -2.0644 -2.3342 -5.8556 -0.6 0.6756 -0.963 0.0946 1.7667 1.4102 -0.2314 2.3994 0.7561 1.5826 2.069 0.6803 2.0388 0.219 1.5778 0.6677 -4.2302 -3.8887 -3.7608 -4.0649 -4.3557 -1.5362 -1.8461 -2.1195 -1.9814 -6.0533 -6.4274 -6.2346 0.2203 -1.2474 3.4299 0.5004 2.8361 0.3127 2.7409 -0.4917 1.9361 0.1414 0.2147 0.465 -0.7889 1.5761 -0.4507 -0.0876 -0.7658 -0.2069 -1.4743 0.9792 -1.2473 1.1628 -0.4237 -0.148 -0.4572 0.1769 0.148 -0.4996 -0.1772 0.4528 -0.199 0.4307 0.1945 0.1054 1.1598 -0.7861 1.1439 -0.8019 0.1629 0.0206 -2.3035 -1.7732 0.8204 1.8989 -2.1582 -1.0782 1.4507 1.9864 -0.6561 0.4727 -1.2527 -1.0289 0.71 -0.4496 0.6675 0.0888 1.9256 -1.55 1.9015 -1.574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004FA73800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260822744487815288 10074138 170 18195784466465847738 10090160 65 18411978023214953541 1100329 8 18267022936983481576 11115154 58 17053552525805881375 11135926 11 18337946806369436549 11227688 84 17331386585414082694 11421498 54 17560241306519739745 11488393 25 18051702048579328139 11513181 2 18343868822334794422 11578080 2 17415549085451117136 11719270 70 18410005512302870177 11991303 11 18261964062451031230 12156800 1 17910926326498601619 12202916 173 18040713676232912867 13052359 8 18340207521670038686 13402501 40 18260833704821809121 13540713 5 17899130796722781492 13590594 115 17688594179299912739 1361 2 18410857655320654425 13692114 37 18200299056503123358 138480 1 17546163000623860302 14028597 1 17846230917087815825 14787075 74 18201716253987425801 14790565 3 18410291415100888324 14863182 85 18337124357953372053 14866123 147 18337946887710486490 14955137 171 17760357804607188610 15131766 46 15504368074472906548 15475509 84 17612045062908363323 15927050 60 17833559263793594341 16728300 4 17461416071849338330 16993438 75 18189339146943117123 17138139 8 17772159120520938679 18681886 176 18333729130778141016 19319366 153 18271235045891525383 19591789 44 18122064196367272030 20028762 73 18271242729445937455 20197701 30 18408601452775243520 21033648 29 18341596114947573872 21133410 62 18189312694450446959 21133410 90 17200807867661320795 21197605 99 18336834181959053539 21344244 181 17916882248063869470 21521721 280 18342741844881328881 21583282 1 17314808501261873252 22956985 138 17901667064103517466 23558518 356 17756425220702018140 23559900 14 17832980551615242065 23569917 315 18342462521277577646 3383291 50 18268710520551385130 38695281 34 18410290298641207387 4258327 124 17970078931719988676 4280585 95 17039224312520799731 4340502 62 18411699893817566252 4403749 210 18335411417733002757 474229 33 18410856555503396177 5486654 2 18412269462204840284 58260988 647 16700637610050534062 59755656 520 18411694413628739860 6669772 16 18271529710897665638 9709674 26 17832987140395838989 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.74 12.17 5.71 1.1 7.83 9.93 0.05 -9.5 1.55 0.06 -1 0.54 0.29 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 12 22 15 11 13 18 7 21 17 8 3 5 4 14 9 6 20 16 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 12 0.37 13 0.37 15 0.11 16 0.21 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 4 -0.57 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.84 8 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 15 16 17 18 19 20 rings 6 18 20 21 22 23 25 rings 6 24 26 27 28 29 30 rings 6 7 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 3