6438440 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 52 53 54 55 56 57 58 8 8 8 8 7 7 7 7 7 6 6 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 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 21 21 23 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 31 31 32 33 5 29 20 31 19 22 11 15 11 18 19 11 22 35 30 33 56 32 33 11 12 13 14 16 17 21 15 23 20 34 24 36 37 38 39 40 41 22 26 20 28 42 25 43 27 44 27 45 30 46 47 48 49 50 51 52 32 53 54 55 57 58 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 11 12 13 14 1 1 11 5 6 7 10 3 1 18 6 22 26 46 30 2 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 52 53 54 55 56 57 58 0.3913 1.4712 -1.0368 -2.6058 1.1223 -0.5736 -0.3335 -4.9007 -6.1816 1.5823 0.4365 1.2971 2.7323 1.8811 2.4158 2.5506 0.1309 -1.8329 -0.2741 1.0872 0.9259 -1.6997 3.9563 3.3163 4.8666 -3.0298 4.5498 -0.2117 1.1575 -4.2816 2.2059 -5.0614 -6.0538 2.8433 0.064 3.192 3.1556 2.2394 -0.816 0.3546 -0.0625 1.6767 4.3079 3.1317 5.8391 -3.1128 5.2735 -0.337 -1.0405 0.4596 1.9475 1.5188 3.1411 2.4602 1.6126 -4.587 -4.8975 -6.7509 -0.2605 3.7413 3.18 -1.9495 -0.0751 0.9027 -1.384 -0.0927 -0.8179 -0.0445 -0.1546 -0.7872 -0.6351 1.4177 -0.5886 -0.7193 -0.0872 0.3435 2.2218 2.4429 -2.2554 -1.1414 -1.1198 -1.0249 -1.5675 0.934 -1.5191 -2.8558 0.3133 0.2384 4.2825 -0.2035 -0.7345 1.6697 -2.3063 0.1553 -1.6318 -0.6856 -0.103 0.957 -0.5542 -2.8911 -1.1176 -1.0454 -1.9404 2.0134 -1.8732 -3.9186 -2.3516 0.9122 1.0081 -0.4688 3.7344 5.3182 4.2889 0.0898 -0.1239 -1.1135 -2.6943 1.0446 0.0898 -0.3906 -1.5375 -0.0961 -0.2005 0.8289 -0.8339 0.8312 -0.2315 2.1381 0.0327 1.1128 -1.3343 3.0339 2.8648 -0.2321 0.1949 0.773 1.9618 -0.2944 0.4662 -2.2905 -0.4932 -0.248 -1.8602 2.3331 -3.7465 -0.324 -0.0354 -1.3348 0.4718 1.5544 -0.3499 2.9175 2.9915 4.0885 2.3225 3.109 3.8407 1.4937 1.4828 -3.3525 -0.1826 -0.1788 -2.5897 2.1487 2.8123 -4.3435 -3.4369 -4.4189 -0.1954 0.2092 -0.9566 1.7739 -2.3998 1.2054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00623E2800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.424 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17274827918372368582 10366900 7 17967811631357925043 10906281 52 18265898154148009536 11421498 54 17823144419282655281 11578080 2 17609811894762618576 12035758 1 16701438092986299322 12236239 1 17821731589479412718 12597179 24 18046911760185474016 12617007 42 18272933825657882360 12741549 16 17131264654345932994 12788726 201 18264220114746393738 13009979 54 17609761020869872898 13149001 5 18189352306131152104 133893 2 17699320898812716760 13583140 156 17970882563107849287 13911987 19 15358850836962207374 15219462 58 17617895238188493394 15324884 4 17414689013807789208 15664445 248 18412823560567735720 16945 1 17841159849027022960 17492 54 16226345737063164206 1813 80 18060147496191847340 19319366 153 17967245382295595098 20691752 17 17751340984271314975 21033648 29 16915642715005104433 22393880 68 18261383473800024455 23419403 2 17260240885931331292 23559900 14 17988637519654303735 3052486 1 18267303123464559985 3380486 77 17916889953372517318 3411729 13 18267014149406762033 376196 1 17762040439111601193 404807 78 16589447473952572019 469060 322 17558297357140122566 484985 159 15619506380427448758 57527293 21 17701509932259331034 6086070 43 18266440046161478541 6669772 16 18263644142130442488 9999458 23 18261662761994582105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 9.03 3.18 2.87 14.03 2.99 0.9 -3.68 3.92 -1.8 -2.24 -2.62 -0.35 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1411.887 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 4 7 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.26 10 0.28 11 0.97 12 0.14 13 -0.14 14 -0.29 15 0.1 18 0.12 19 0.62 2 -0.36 20 0.09 21 -0.29 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 -0.3 29 0.28 3 -0.57 30 -0.2 31 0.28 32 0.08 33 0.04 34 0.15 35 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.49 56 0.27 57 0.15 58 0.15 6 -0.47 7 -0.73 8 0.03 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 12 16 17 hydrophobe 3 8 9 33 cation 5 5 10 11 13 15 rings 5 6 7 11 18 22 rings 5 8 9 30 32 33 rings 6 13 15 23 24 25 27 rings 6 6 10 11 14 19 20 rings 33 2 1 1 1 1 0 0 1 5