58093835 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 8 8 7 7 7 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 15 15 16 16 17 17 18 19 19 20 20 21 21 21 23 24 25 26 26 26 14 22 41 11 15 29 11 12 14 18 31 24 27 25 27 27 42 43 10 11 14 13 16 13 17 28 19 20 18 30 24 25 32 22 33 23 34 22 23 26 35 36 37 38 39 40 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 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 41 42 43 -1.967 -3.0216 -1.7194 0.425 -0.1559 4.6421 2.7167 4.7885 0.1271 1.4879 -0.3535 1.7357 2.3117 -0.7672 -2.5832 2.016 2.5316 1.1803 -2.3788 -3.6442 -4.2962 -3.2353 -4.5008 3.8696 2.0033 -5.2231 4.0107 3.3648 -2.1018 3.0694 -0.724 1.5148 -1.5635 -3.8141 -5.3225 4.3983 0.965 -5.9999 -4.6699 -5.7254 -2.2425 5.7654 4.3591 -3.5838 2.8781 -0.9974 -0.0968 -4.8649 2.0245 3.3101 4.3473 -2.4714 -2.6255 -1.2018 -0.2758 -1.5021 -3.6557 0.0952 -3.9548 0.9287 -4.9989 0.9598 0.3139 2.2619 2.0432 1.397 0.9188 2.1649 3.4162 3.1691 -1.6057 -1.7108 -4.0751 -5.7069 -6.0057 0.7906 -0.352 1.5532 0.0151 2.2976 3.452 4.36 3.3409 2.5724 4.2927 5.2314 -0.2794 1.901 -0.6247 -0.3444 0.2682 -0.4584 0.2101 -0.1598 -0.0407 0.2486 -0.3281 -0.0608 0.2385 -0.0346 -0.4262 0.5542 -0.0871 0.5495 0.6491 -1.3051 -0.0333 0.8456 -1.1085 -0.4241 0.2239 0.1615 -0.1349 0.4817 -1.2394 0.7783 0.2853 0.7679 1.3483 -2.1474 -1.8024 -0.7102 0.513 -0.6098 0.1156 1.1316 2.3963 -0.4127 0.0756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0376710B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.3011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18266173019022715547 10411042 1 17401203370317073695 10937287 8 18409729599034553340 1100329 8 18410008802585779922 11059845 2 18050255306943620216 12107183 9 18190158223133887072 12128747 34 15288975682783229620 12166972 35 17695331596039376009 12293681 160 17833805537487236111 12553582 1 17546165203805342415 12741549 16 16956764311806884567 12788726 201 17905031909171168050 13134695 92 17831581968345348351 13140716 1 18334856095562260978 13583140 156 18047768001092324561 13590594 115 17473546845719562834 138480 1 17905888076414799316 13878862 14 17900803969620437621 13965767 371 18040987436931804340 14508225 48 16900454438856951366 14790565 3 18337678516757870396 14955137 171 17977674103903115906 15081414 286 17978786805427815822 15475509 8 17555185649066285414 15664445 248 17839752461001002166 1813 80 17334779682428744951 19319366 153 18342734113945327445 20510252 161 17906732853638010930 20739085 24 17907570329369463690 21796203 349 17546480810813003354 22440779 20 16596239221833910370 2255824 54 18196087742406427927 23558518 356 17972036113877291974 23559900 14 18120932803118032763 23845131 108 18334580148672398339 23929065 36 17693919092954296120 24771293 8 18055047897550460690 283562 15 18048591818052588535 3091708 16 9262496491893175858 345986 75 16598714883226051299 3886686 26 17978754061435409040 4409770 3 17831286573379780735 474 4 18339357440637255993 5048184 11 18411417336477487389 550186 7 17837227226467791292 59025328 239 16827783910151847167 6443956 14 17615687336845630855 6523845 18 18049762664696939516 7970288 3 8971315588968449533 79837 15 18264487467517071066 9981440 41 18337383937345271393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.02 9.14 7.34 0.94 11.63 1.74 0.12 -10.05 -0.25 -10.22 0.75 0.91 -0.2 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 43 4 34 20 10 38 7 16 6 40 39 9 35 21 5 2 22 42 8 17 23 3 37 36 14 41 11 18 28 30 19 13 29 15 12 32 27 26 31 25 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.03 11 0.41 12 0.31 13 -0.15 14 0.54 15 0.1 16 -0.18 18 -0.04 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 0.08 23 -0.15 24 0.16 25 0.16 26 0.14 27 0.72 28 0.15 29 0.4 3 -0.6 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 41 0.45 42 0.4 43 0.4 5 -0.54 6 -0.62 7 -0.62 8 -0.9 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 8 donor 4 6 7 8 27 cation 6 15 19 20 21 22 23 rings 6 4 9 10 11 12 13 rings 6 5 9 10 14 16 18 rings 6 6 7 17 24 25 27 rings 27 0 0 0 0 0 0 0 1 467