62329385 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 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 18 19 20 21 21 21 6 9 15 8 15 30 18 19 18 21 37 7 22 23 16 24 25 10 11 12 13 12 26 13 27 28 29 15 17 19 31 32 33 20 34 20 35 36 38 39 40 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 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 35 36 37 38 39 40 -5.1452 1.0704 0.3746 4.4294 6.6659 -5.9099 -7.2515 -1.0138 -3.7905 -1.6254 -1.7907 -3.0136 -3.179 2.7284 1.3088 -8.1172 3.6696 5.3161 3.1551 4.9904 7.128 -5.4076 -6.0603 -7.0901 -7.7761 -1.0946 -1.3269 -3.4859 -3.7442 0.7182 -9.0759 -7.6292 -8.32 3.3924 2.4988 5.7296 7.2567 6.9742 6.6187 8.2006 -0.3075 -2.1736 0.0721 1.1218 0.7117 0.7451 0.1868 -0.0229 -0.2141 -1.2759 1.1343 -1.3715 1.0389 -0.5482 -0.9708 1.2513 -1.3705 0.2954 0.6773 -0.948 1.9684 1.1648 1.5348 -0.6403 -0.2463 -2.2167 2.1173 -2.3497 1.9638 1.026 0.8236 1.6669 2.071 -2.3406 1.367 -1.5851 0.1954 2.0519 2.8008 2.0724 0.521 0.0999 0.1446 0.359 -0.3528 -0.0651 -0.5143 0.2392 0.4284 0.2823 0.2909 0.3768 0.3854 -0.0441 0.0823 -1.1641 -0.6535 -0.2396 0.4414 -0.757 0.1395 -0.9465 0.68 -1.2161 0.3458 0.2471 0.2646 0.4099 0.4511 0.0789 -1.4734 -2.0515 -0.4675 -1.0568 0.961 -1.2316 -0.9955 1.2203 -0.357 -0.0516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B7122900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.2349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040436620382183376 10835480 77 18411420626295380905 10968037 39 18342177774262695915 11315181 36 18131636707970659393 12236239 1 17131558258072981371 125118 31 17676210177692831508 12616971 3 15574721343340433574 12838862 33 18338782490271325288 13533116 47 17988925513785091306 13668630 136 13398633852719106709 14123256 10 18272088297148008501 14729087 3 17676202460364184717 15048467 5 18187082854096825527 15183329 4 17917713483233428137 15716309 27 8646765599941218961 18335252 98 18341337777307339299 195137 175 17846502492407878593 20157964 124 18342178856388960174 20281389 69 17894628132369379941 20554085 129 17749380481808542248 20645477 70 17846226488818537438 21150785 3 16917348147322797021 221357 26 17988925548366213776 22224240 67 17895192224863197370 23035841 295 12823291304574386565 23081809 10 16917075412641684499 23402655 69 17988929972715037862 23559900 14 18342453785698388049 246663 6 12607404408094569189 300161 21 18114180834891778699 3009799 131 18186519887364754141 33532 11 10735882763522759508 34797466 226 17632305570721083716 3545911 37 18413393141987552656 4073 2 18260554458558877778 4325135 7 18131632283247204060 465052 167 7853580102371324920 5104073 3 18261963929243501466 54039377 194 17631724003013109703 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 20.83 1.68 0.8 11.25 0.12 -0.1 -10.49 -5.41 -1.34 0 0.47 -0.03 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 849.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 22 18 24 20 19 9 3 26 25 11 16 27 6 10 23 4 30 2 17 13 14 21 12 28 15 29 5 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 17 -0.15 18 0.41 19 0.16 2 -0.57 20 -0.15 21 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.62 5 -0.87 6 0.28 8 0.12 9 0.08 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 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 donor 1 5 donor 3 4 5 18 cation 6 4 14 17 18 19 20 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 7