4011 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 7 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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 16 21 41 4 6 7 8 5 9 10 22 5 23 24 25 26 9 12 10 13 11 27 28 14 15 16 29 30 17 31 18 32 19 33 20 34 35 36 19 37 20 38 39 40 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 44 5.1037 0.1332 -2.0432 0.1203 -1.1612 0.0078 -1.1804 1.402 -1.1625 -2.3403 2.6532 0.8889 -1.3181 -1.4417 -3.6125 3.9148 0.6064 -2.5992 -0.5481 -3.7362 6.3133 -2.954 0.1692 0.9703 -0.8749 -1.7166 1.4362 1.4016 2.6824 2.7324 1.7482 -0.4574 -2.3366 -4.497 3.9315 3.895 1.2799 -2.7153 -0.7513 -4.7226 5.1263 6.4039 7.1889 6.3384 -0.5222 -0.4514 0.7465 -0.4287 0.2767 1.0251 -1.1504 -1.1494 1.657 -0.4996 -0.4777 1.7469 -2.2938 2.9869 -0.988 -1.1591 3.0853 -2.7838 3.7 -2.1371 -1.1834 1.2472 -1.4477 0.1242 1.1296 -0.4191 -1.1453 -2.2033 -0.6082 0.5942 1.3008 -2.8138 3.4671 -0.4893 -1.0957 -2.2205 3.6513 -3.677 4.7397 -2.5343 0.4597 -1.1304 -0.6913 -2.2328 -0.322 -0.2367 -1.1597 -1.804 -2.3409 0.1873 0.1655 0.2612 -0.3154 -0.3371 -0.2951 0.9858 0.9457 -0.0256 -0.0655 0.2321 1.2742 1.2159 0.7728 0.7145 0.147 -1.5024 -2.2096 -2.2188 -2.9696 -2.9826 1.3585 -0.0475 -1.3835 -0.1284 1.4715 1.3519 -0.4076 -0.4483 1.327 -0.044 1.9126 1.8241 1.0141 0.9378 -0.0478 1.2369 -0.2874 -0.1644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.4633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.393 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18129954355921771109 1100329 8 18339085895525389257 11036077 51 17905605506464391930 11315181 36 18186802444973961998 11578080 2 17823120393325363869 11680986 33 17975974577344406803 12293681 160 17980457002461663893 12596602 18 17968360296751176274 12788726 201 18267856181870538729 12969540 37 17614283694405163330 13027679 85 18409164433041277709 13134695 92 18196657508741531815 13140716 1 18341338850568927273 13631057 29 18114181960732736874 14142880 1 17824546274906438516 14787075 74 18124303909958552061 14790565 3 17979641134653363457 14817 1 13757227596208318749 14863182 85 16098833547775641595 16945 1 18115320994237574823 17804303 29 18261677085842922347 17980427 23 17417831555583714241 1813 80 17774455970051224028 18927931 339 18201718410857476710 20510252 161 18335983051930604274 20600515 1 18263100897450019887 21041028 32 18343587373101025881 21339142 36 18410569595737384614 21524375 3 17192622716119391504 2297311 6 18340499906528780830 23175994 123 18341613741170589478 23419403 2 18191288580546558037 23557571 272 18341339890436134158 23558518 356 18051704239333980094 23559900 14 18187639271315338476 2748010 2 18193815249587880197 3759504 43 18047471127809096668 497634 4 18113909226188125078 531348 171 17629756782968114718 59755656 520 17972603182493230278 7364860 26 17906742753764325779 81228 2 18054255166276224201 9981440 41 17771332077271043254 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 427.19 7.2 3.73 1.42 14.74 3.22 -0.67 -6.71 0.51 -2.01 2.01 -0.62 0.13 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 939.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 7 8 5 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.9 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 0.27 3 0.29 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.36 6 -0.14 7 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 6 9 12 14 17 19 rings 6 7 10 13 15 18 20 rings 8 2 3 4 5 6 7 9 10 rings 21 0 0 0 0 0 0 0 1 1