12332647 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 8 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 8 5 7 8 6 11 26 5 10 6 24 25 12 14 9 10 15 16 13 27 28 17 18 22 29 30 19 31 20 32 21 33 23 34 35 36 37 23 38 21 39 43 40 41 42 44 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 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 -1.6153 -0.2285 1.7378 -1.1824 -0.1601 1.1737 0.9036 -1.4395 -2.6027 -2.4288 3.0429 1.1568 3.6003 1.7397 -3.8591 -3.532 2.2608 0.2705 2.8438 -4.9496 -4.787 4.9508 3.1042 1.0017 1.8323 1.1085 3.7406 2.9552 2.9051 3.7093 1.545 -4.0083 -3.4186 2.4788 0.6149 -0.75 0.2558 3.5004 -5.926 5.6823 4.8704 5.3339 -5.6359 3.9639 2.0519 0.5351 -1.9627 -1.4679 -0.6938 -1.2266 1.4154 0.9846 0.094 -1.0834 -2.5223 2.3508 -3.3227 1.3141 0.4384 -1.9187 3.1962 2.4757 2.1593 -0.4028 -1.5803 -3.9348 3.1004 -1.8836 -0.4166 -2.7188 -1.7142 -3.1762 -4.1258 -2.675 0.5856 1.3541 -2.8437 3.9351 3.2623 2.7333 1.5405 2.0847 -0.1391 -3.1587 -4.6163 -4.5028 -2.2363 3.7584 -1.1518 -0.0006 0.0333 0.8588 0.6601 1.1423 -0.0959 -0.5687 -0.3727 0.3548 0.3752 0.9008 -0.7991 -1.2022 -0.8851 0.5656 0.7899 2.0975 -1.313 -0.6685 0.0573 -0.4607 -0.3171 2.0035 1.465 -0.2372 0.6259 1.2516 -1.073 -1.6774 -1.9847 -1.4503 1.1261 1.5565 2.7779 1.7964 2.6662 -2.1749 -1.0643 -0.2133 0.3922 -1.3143 0.2265 -0.4035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BC2E6700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.1358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17170681266292562560 1100329 8 18051698746071146401 11045515 52 18045224834596652534 11578080 2 16300602319717207878 11963148 33 17466219047714813099 12236239 1 14475306502315105156 12730499 353 18194973065707916395 13140716 1 18187071846475545355 13149001 5 17973137574887321637 13533116 47 18341890840578120691 13540713 4 18114178670903462091 14508225 48 18195525883738709710 14790565 3 16968857767550955540 15475509 8 17838619951233591573 15502722 9 18335701701565830959 17980427 26 17700114775940718533 20028762 73 17257382263153053987 20600515 1 17831547939387891456 20642791 239 17825953624062190764 20691752 17 16732973228884080473 21120745 212 17984433932245913192 22182313 1 17968099789272541211 23419403 2 17981853425362806368 23557571 272 17981604862683886726 23559900 14 18336255765411440307 2748010 2 18113889499202808707 3298306 158 18266184018543879430 350125 39 18261387789984005821 4280585 95 18189889817204983586 5104073 3 18187079586286103531 5265222 85 17902803195545469716 57527585 103 17175508941992477090 59755656 215 18115019822524903324 6442390 28 17691684906099657033 6669772 16 18127696152786205236 70251023 43 18408324354903529451 7364860 26 18410849992703469834 7471813 234 18201434740419001022 81228 2 17835242242606949426 9709674 26 18333730243174287203 9925002 15 17908727041703607368 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 452.52 8.38 4.75 1.31 5.2 1.54 0.24 7.06 -2.31 -8.55 0.13 -0.28 -0.74 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 971.805 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 7 10 6 9 12 11 5 4 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.18 11 0.27 12 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.24 20 -0.15 21 -0.15 23 -0.15 26 0.36 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.63 43 0.15 44 0.15 5 0.45 6 0.33 7 0.12 8 0.54 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 22 hydrophobe 1 3 cation 1 3 donor 6 2 4 5 8 9 10 rings 6 7 12 14 17 19 23 rings 6 9 10 15 16 20 21 rings 23 0 0 0 0 0 0 0 1 1