70271205 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 12 19 17 20 18 42 18 6 7 21 22 8 23 24 9 25 26 10 13 11 27 28 12 14 29 30 31 15 18 32 16 33 17 34 17 35 36 37 38 39 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 6 10 13 18 32 3 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 1.5232 4.4085 -1.8486 -3.1113 -2.508 -1.6244 -3.4512 -0.6311 -4.3236 0.7018 -5.282 1.7195 -0.8073 0.93 2.965 2.1755 3.1931 -2.057 2.6247 5.4033 -3.0973 -1.8731 -1.0826 -2.2587 -4.0885 -2.8648 -4.9004 -3.69 -4.7363 -5.8952 -5.9528 0.0123 0.1493 3.7574 2.3474 2.2893 2.9055 3.4706 5.1102 5.6746 6.3038 -2.6491 -1.0939 1.5884 -4.008 -2.4972 0.9396 0.0193 1.8178 -0.7988 2.6925 -0.1781 3.5474 -0.3505 -2.0357 0.5878 0.2431 1.1816 1.0092 -2.8254 -1.2102 1.3711 0.3287 1.5892 0.6309 -0.6368 1.1802 2.4514 2.0618 3.3443 4.213 4.1653 2.9231 -2.5162 0.7308 0.1146 1.7768 -1.8338 -0.2416 -1.7339 1.8025 0.3126 1.9042 -4.5751 1.7813 -0.8931 -1.1492 -0.0082 -0.1459 0.709 0.6805 -0.0889 -0.2206 -0.2834 0.5929 0.6551 -0.5923 -1.4268 0.4502 -1.6315 -0.693 -0.5214 2.6791 0.1064 -0.8412 -0.7609 1.4434 1.3156 1.3049 1.3567 -0.9071 -0.8333 1.2692 -0.0704 1.192 -1.1252 -2.17 1.1712 -2.5242 3.5148 3.1071 2.2203 1.0697 0.1842 -0.2166 -1.1385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043040E500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2888 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17458623376844895008 11135609 201 18059588936244194737 11640471 11 18259708908146405453 12107183 9 18264765472656007272 12236239 1 18043808908095979542 12500047 106 18343303673578837972 12633257 1 15430333450189254865 12788726 201 18265324179024088699 13583140 156 17560794485770630650 13955234 65 17762637096716655145 13965767 371 18187928309365980420 15209294 21 18260266378275730812 15842332 3 18115568435814505738 16752209 62 18271234019500018343 17539 30 18057318599287797319 200 152 17752476835496550454 21426921 1 18268995464932470246 23402539 116 18053663852327528430 23557571 272 17988090009744405484 23558518 356 18046351000317337452 23559900 14 17988938747512448748 23598288 3 18409161138875825731 23598291 2 18187351126075601858 25147074 1 18187628224527941802 266924 1 18188196719073242930 3004659 81 11527654246764816505 7808743 9 18411703196484107425 7832392 63 18334862714396579380 88987 49 18272358802303595770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 9.19 3.84 1.6 2 2.54 0.78 -10.83 1.27 5.76 -0.9 -1.5 0.46 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 785.108 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 76 89 58 83 42 101 73 74 71 25 14 107 27 40 13 104 70 97 5 111 11 79 64 60 81 57 17 62 93 80 53 52 84 103 69 78 48 59 32 61 50 95 108 98 2 20 54 43 4 87 23 37 100 45 30 91 96 105 31 16 55 72 75 77 44 90 85 82 110 67 92 86 6 10 26 109 24 66 88 102 34 36 8 22 49 94 106 63 47 12 99 3 65 41 28 33 39 18 46 9 38 68 56 51 7 15 21 19 35 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 0.03 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.71 19 0.28 2 -0.36 20 0.28 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.5 6 0.14 8 -0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 5 5 6 7 8 9 hydrophobe 6 10 12 14 15 16 17 rings 20 0 0 0 1 0 1 0 1 1