5880 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 8 8 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 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 21 21 21 20 51 17 4 5 9 22 7 13 16 6 10 23 8 14 24 12 15 25 11 17 21 11 26 27 12 28 29 30 31 32 33 18 34 35 19 36 37 20 38 39 40 41 42 19 20 43 44 45 46 47 48 49 50 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 9 5 22 2 1 4 3 13 7 16 2 1 5 3 10 6 23 2 1 6 5 8 14 24 1 1 7 4 15 12 25 2 1 8 6 17 11 21 2 1 20 1 15 18 47 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 -4.3622 4.5892 -0.3945 -1.7618 0.5003 1.7836 -2.4868 2.5878 0.3881 -0.2457 1.7533 -1.5876 -2.7112 2.8157 -3.0512 -1.535 3.8233 -3.2331 4.0137 -3.9478 3.0619 -0.63 0.767 1.4705 -3.3507 0.5434 -0.2002 0.364 -0.3976 1.5936 2.2843 -2.1076 -1.4069 -2.2282 -3.5805 2.4702 3.0819 -2.248 -3.6281 -1.1456 -2.4784 -0.8397 -3.9273 -2.4185 3.9631 4.9629 -4.8537 3.6499 2.235 3.7133 -3.5675 -0.2138 -1.2071 -0.4228 -0.3324 0.8379 0.6809 1.0042 -0.5629 -1.7461 2.1283 -1.7947 2.2351 -1.5219 1.8033 0.9919 -0.3762 -0.3288 -1.5214 1.1477 -0.214 -0.5871 -0.4216 0.9018 0.5508 1.1244 -1.9124 -2.5956 2.9983 2.187 -1.8635 -2.7116 3.139 2.3817 -2.4819 -1.4807 2.6826 2.1285 1.012 1.9083 -1.3478 -0.2205 0.3894 -2.3588 -1.6969 1.2945 1.5117 -0.134 -1.4929 -0.5793 0.2594 -0.2897 2.4123 1.1223 -0.2499 -1.0263 -0.4938 0.3274 -0.6489 -0.102 -0.4811 -0.135 0.2308 -0.8535 -0.6976 0.3497 0.7876 -2.5599 0.7484 0.7336 1.0527 1.0501 -1.567 0.8235 -1.5539 1.3781 -1.3188 -1.5516 -0.1178 -0.4068 0.9492 1.3149 -0.0528 -0.513 -1.9252 -0.9092 -1.3693 0.9022 -0.6618 1.5335 0.9687 -2.8811 -3.0969 -2.9118 0.8763 1.4462 2.1354 0.6537 0.438 -1.7592 -2.2818 -1.8096 2.9676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 15339122337867135951 10948715 1 14764076601700519637 1100329 8 14663015488180177024 11132069 177 18413390942784968447 11578080 2 17023451053594589693 11796584 16 15719672156132083795 12251169 10 18342745117624789289 12382932 28 18341890788078112021 12403814 3 18342450452713965201 12553582 1 18261122901811750495 12596599 1 18202007667687238535 12633257 1 18337122223703097483 12714826 92 17095235926130847469 12892183 10 17916883399304819939 13140716 1 18412538804030665752 13224815 77 18334574655023896884 13296908 3 18261382360686017876 13544653 18 17749391511521791403 13583140 156 18261099730262825840 14178342 30 17895755071705689908 14223421 5 18336827472560188862 14289901 80 15864063248453739660 14790565 3 17759252073439642860 15163728 17 14978581454850534747 15209294 21 17846780736445010681 15309172 13 18412541015886023639 16945 1 18269271266246826972 17844478 74 18334296457044117885 1813 80 16805614710893758415 18186145 218 18131632275137187254 18927931 339 18335412414513289206 19433438 48 17988065773027585446 19862831 5 8790891778163314560 200 152 18128516323703694391 20261772 1 18413110575688345722 20626108 58 16082512135854481139 20739085 24 18337682991744741968 20775438 99 12328505763285308313 21069387 34 12035442843922594331 23184049 59 18271813436120181905 2334 1 18340758351410640020 23493267 7 17242432959004692932 23559900 14 17823704053268213830 2748010 2 18339912741064285756 2838139 119 14691458196813926897 296302 2 13110958738755988906 4175511 318 13542464284684582635 5104073 3 18338503180443221496 633830 44 15769485534929352400 9709674 26 18268418049650547934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 7.81 2.1 1.66 2.03 0.45 -0.22 -0.74 4.13 0.08 -0.14 -1.23 -0.22 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.68 17 0.45 19 0.06 2 -0.57 20 0.28 51 0.4 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 6 8 14 17 19 rings 6 3 4 5 7 10 12 rings 6 3 5 6 8 9 11 rings 6 4 7 13 15 18 20 rings 21 7 7 0 0 0 0 0 1 2