9543408 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 45 46 47 48 49 50 51 9 8 8 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 1 1 1 1 1 1 18 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 22 22 23 23 24 24 24 23 13 18 24 6 9 11 10 13 36 7 10 25 8 26 27 9 28 29 30 31 32 33 12 34 35 15 37 14 16 18 38 39 17 40 19 20 21 22 41 42 21 43 44 23 45 46 47 48 49 50 51 1 2 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 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 7 10 25 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 45 46 47 48 49 50 51 7.8452 -0.1022 0.4142 -4.5208 -0.8306 -3.1418 -3.2558 -4.7113 -5.3588 -2.1389 -4.7645 -6.1909 0.0986 1.421 -7.0215 2.5686 3.8193 1.5239 5.0468 3.9223 2.7746 5.6605 6.9331 0.0089 -2.8315 -3.0204 -2.5805 -4.7982 -5.1846 -5.3327 -6.4022 -2.0838 -2.4237 -4.1462 -4.4804 -0.5757 -6.5638 -6.7011 -8.0439 2.4884 5.7856 4.8114 4.8911 2.8625 5.8955 4.9369 6.7503 7.3672 0.8087 -0.2716 -0.8629 1.2645 1.3828 -2.3351 0.351 0.0178 -0.1278 -1.614 -1.98 -0.6975 0.5866 1.6437 2.0731 0.4681 -0.209 2.2961 0.5455 -0.0719 -1.581 0.7344 -1.444 -2.1985 1.2924 2.0782 -2.4755 -0.043 -1.8171 -2.2183 -2.7856 -2.3206 -0.6745 -0.6452 1.6525 0.5044 2.4124 1.6264 -0.7423 2.2185 2.1696 2.6098 1.6153 0.1183 1.5603 -1.9365 -3.2668 0.4602 1.9345 2.9269 2.4471 -2.9264 -1.5051 -3.1346 -0.1813 0.704 0.3713 -0.4287 -1.025 -0.2591 -0.6058 -0.3364 0.1584 -1.1562 0.2 0.0435 -0.0907 -0.0989 1.0684 -0.3418 -0.3548 0.1309 -0.6142 -0.1249 0.118 0.6791 0.4132 1.7311 0.7926 -1.6575 0.0084 0.3996 -1.265 1.2559 -0.169 -0.911 -2.2114 -0.2777 1.2607 -1.6492 -0.9675 2.0965 0.8883 -0.5212 -1.1429 -1.298 -0.1306 0.2961 1.3542 1.195 -0.2522 1.3466 2.3272 2.1521 1.7628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00919EF000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.3443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114181913076425401 10835480 77 18342172258907957741 10906281 52 18114192977259787446 11315181 36 18334855061139404349 12107183 9 17618222806875641427 12236239 1 18272931604859012655 12596602 18 18339649937032772697 12616971 3 16660650669433662343 12788726 201 17275109375193121425 13073987 5 18408886239488653171 13533116 47 18408877422690817698 13631057 29 18267298906387138335 14251764 18 18342176649203011981 15048467 5 18413107247231479813 15183329 4 11743844650907428348 15196674 1 18409166589157597559 15840311 113 18337116653309953405 17349148 13 9583511040942222191 20681677 155 18411700972370951923 21150785 3 16917061179383881397 21421861 104 17825382986354868907 22224240 67 18113337513915700897 23559900 14 18201711869295373697 24771293 8 18335982073385378316 300161 21 18409163290769985165 34934 24 18343016666900404471 3680242 22 17967808310842036946 4073 2 18333736835585148483 4325135 7 18336261344610673678 4340502 62 18186518796216110026 5104073 3 18260265231155375651 5283156 175 8358250442031136357 5758199 1 18333733533155788896 59682541 52 17274836718781477148 59755656 520 18114172090940029870 6328613 192 18201721717644885737 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 464.93 18.14 2.75 0.99 4.14 0.55 -0.18 -14.63 -1.89 -0.93 -0.82 -0.32 0.15 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 951.466 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 270.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 76 97 71 21 54 119 85 47 78 113 64 39 98 83 84 23 122 26 111 65 58 10 56 109 5 70 40 9 87 117 24 95 27 118 114 123 110 13 104 18 20 41 16 44 77 120 17 115 89 94 32 60 124 126 34 88 28 86 42 22 19 12 102 80 51 103 100 35 4 121 67 61 57 96 33 7 90 92 66 82 49 73 3 106 99 55 43 38 101 116 50 63 69 72 59 15 6 53 74 31 25 107 91 30 81 75 68 8 62 93 11 108 79 48 45 125 52 112 46 37 29 2 105 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.34 10 0.3 11 0.41 12 -0.29 13 0.54 14 0.09 15 -0.3 16 -0.15 17 -0.14 18 0.08 19 0.14 2 -0.57 20 -0.15 21 -0.15 23 0.34 24 0.28 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 43 0.15 44 0.15 5 -0.73 6 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 14 16 17 18 20 21 rings 24 1 1 0 0 0 0 1 1 2