66830879 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 16 8 8 7 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 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 10 11 16 30 16 5 8 11 6 17 18 7 19 20 9 21 22 10 12 16 23 24 13 25 14 26 15 27 15 28 29 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 1.86 -5.2022 -4.1388 0.8478 -0.0264 -1.178 -2.1204 1.7918 -3.2501 2.4686 0.7535 2.0894 3.4687 3.0863 3.7641 -4.2143 0.6125 -0.4275 -1.7449 -0.7771 -1.566 -2.5381 -3.8146 -2.8326 0.0627 1.5828 4.0008 3.3365 4.5356 -5.8322 -2.2926 1.0338 -0.9729 -0.7983 -0.3213 0.5862 -0.0899 -0.0112 0.8501 -0.6799 -2.0243 1.3246 -0.0425 1.9645 1.2907 0.1829 0.1984 -1.2023 0.8926 1.5001 -0.3993 -1.0006 1.1705 1.7325 -2.767 1.8702 -0.5598 2.9993 1.8088 0.6073 0.7817 1.1108 1.121 -0.9598 -2.092 -1.6451 -0.6453 -0.3398 -0.2254 0.6726 -0.4935 -0.645 1.4201 0.098 1.1137 0.7281 -2.8156 -2.609 -2.5324 -1.1937 0.2483 -1.0921 -1.108 0.2721 -0.8679 -1.434 2.2119 -0.1205 1.6777 1.73 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FBC21F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.1804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18131627864058133254 10498660 4 15554444085650072129 10610426 29 12613018501269731990 11221954 11 16410947339733505048 11471102 22 18115007624875733590 12251169 10 18187077373291385455 12346177 29 14852148608414353535 12363563 72 15068624881327930237 12390115 104 17831293171103973748 12633257 1 18113610196783016867 13294875 104 13758066356007989854 1420 369 15213303028068591473 14341114 328 18342177799605336105 15163728 17 15982835960857255032 15210252 30 14908187455664232251 15775835 57 17632285800538142568 16945 1 17974530751299973470 17357990 137 17417796345141244654 17834072 14 15430305971383484503 1798214 20 11241964880327948801 20626108 58 12612751332781546157 21041028 32 18056471743484984754 21503847 285 17988651743979151076 21756936 100 18055350499333870612 221357 26 10879996848429953523 22646028 28 14634870842705155473 251288 83 17385724728829868344 2637199 183 13830144888111666383 2748010 2 17400875806736756766 276578 36 18272365391189375638 2838139 119 15479825875302945264 3060560 45 10735872846385042548 31174 14 18188486874162703246 3797600 57 18130515248421697275 427121 178 18339091465786274282 458136 41 18334011705503258550 46194498 28 10951755405037257043 49207404 50 18333449858786466787 5281201 14 10592038068645314715 9882013 296 17967813898546814437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 316.4 8.41 1.99 1.62 10.66 0.69 -0.42 -2.67 5.68 -1.68 0.19 0.4 -0.05 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 32 79 72 24 6 28 81 69 65 73 15 77 34 38 40 4 56 78 33 13 68 7 62 36 63 30 41 70 22 44 76 48 54 26 20 53 3 2 59 35 27 5 71 19 37 74 67 11 14 21 18 75 66 39 46 61 8 80 47 16 29 12 9 10 31 25 55 58 23 17 42 60 50 45 52 43 51 49 64 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.04 11 0.22 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.66 2 -0.65 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 -0.18 5 0.51 8 0.33 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 5 1 4 8 10 11 rings 6 8 10 12 13 14 15 rings 16 0 0 0 0 0 0 0 1 1