92409 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 8 8 7 6 6 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 40 11 5 8 9 5 6 11 26 27 28 7 29 30 8 31 32 33 34 10 35 36 12 37 38 13 39 14 15 16 18 17 19 20 41 21 42 22 43 23 44 24 45 25 46 24 47 25 48 49 50 1 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 4 5 6 11 26 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 43 44 45 46 47 48 49 50 -7.2505 -5.9532 -2.5843 -5.0343 -3.6621 -5.1024 -3.9305 -2.5969 -1.285 -0.1813 -6.0969 1.1653 2.2552 3.5005 2.1517 4.4372 1.7346 3.6925 2.4748 5.6093 1.6359 4.8648 2.376 5.8232 1.9565 -5.2012 -3.6404 -3.5055 -6.0485 -5.0812 -3.9324 -4.0533 -2.4009 -1.8531 -1.0692 -1.2975 -0.3731 -0.1385 1.2406 -7.9604 4.2818 1.4799 2.953 2.8011 6.3555 1.3083 5.0312 2.6252 6.7358 1.8791 1.2732 1.7515 0.3409 0.4971 1.0842 -0.9901 -1.7339 -1.0764 0.9421 0.2379 1.2417 0.85 0.2521 1.0232 -1.1907 1.0831 -1.5471 1.6647 -2.1261 1.8117 -2.9012 2.3933 -3.4803 2.4669 -3.8679 0.6393 2.1344 1.0817 -1.4201 -1.13 -2.7767 -1.7507 -1.1936 -1.6665 0.8982 2.0028 0.3411 -0.8301 1.9053 1.7558 0.5782 -0.803 1.6162 -1.8362 1.8692 -3.2031 2.9038 -4.233 3.0342 -4.9223 -0.2841 1.528 -0.6409 -0.3217 0.0275 0.0204 -0.6104 -0.2528 -0.3407 -1.1287 0.4268 -0.8377 -0.3075 -0.0936 0.0351 -1.1081 1.3002 1.1154 -0.9254 -0.9062 1.6198 1.3173 -0.6058 0.3065 0.6667 -1.3983 -0.2922 1.1153 -0.3294 1.1092 -0.273 -1.701 0.821 -0.792 0.7355 -0.6241 -2.2046 -0.9258 -1.1031 0.1907 -2.0576 2.0496 1.91 -1.9202 -1.6933 2.6104 2.2614 -1.3481 0.4637 0.9152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000168F900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.9312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17986381188951133477 10906281 52 17822304520973746732 12107183 9 17691973657357771849 12596602 18 18201443588557838299 12730499 353 18409457976807648402 12788726 201 17274831194973532033 13073987 5 18411423891530705513 13533116 47 18340487751691711377 13540713 4 17606104096571726789 13631057 29 18197213870489986287 13955234 65 18338233748291323914 14114206 34 14835860485868378115 14118638 360 18411696600463555351 14347329 18 15912780383924404289 14347424 109 18265052419442411777 14461889 52 18041569126149148915 14565420 104 18340477963356216976 146900 427 18412258445718993896 14739800 52 18060408106280907089 14790565 3 18192435392465243468 14863182 85 18113344111154351054 15142526 21 18127963316262329944 15183329 4 12535357813019947988 16992610 120 18043542801725882956 17980427 23 17096652191475559974 20511986 3 18341038675821158829 20567600 347 18333448768440130794 21033648 29 18198335363718296016 21120745 212 17261320199008727710 21421861 104 18262513685073180602 21424621 283 18270396234826605640 21796203 349 17687210611240720842 22224240 67 18262231231123799908 22956985 138 17678157314750617274 23559900 14 17844815780718635215 239999 70 18340208484017604494 300161 21 18410289216663032869 3411729 13 18411417302344245174 34934 24 18342454863560839581 4073 2 18335146414424916115 427121 178 18334573573282877918 4340502 62 18261112980184043472 5104073 3 18409170987646986995 5758199 1 18335703892358153444 59755656 520 18263635333748377222 621550 34 18187358801282127076 633830 44 18130217285356194500 6442390 28 18338794641276825910 9658208 31 18196936785159132374 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.77 15.49 3.79 1.27 20.08 3.93 0.3 -13.49 1.4 -4.43 0.97 -0.78 0.07 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1057.061 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 277.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 116 140 55 134 36 72 118 128 42 114 104 12 28 54 31 103 73 130 108 58 33 65 62 131 59 100 119 13 48 113 82 67 115 22 69 49 43 39 11 110 87 21 121 126 45 56 138 137 92 6 95 102 4 23 97 26 139 101 32 44 105 77 30 14 46 27 94 61 107 124 80 96 19 125 53 64 91 135 127 81 122 109 15 35 75 50 98 52 132 90 10 106 84 71 51 40 123 141 136 93 129 9 133 76 16 68 86 111 8 24 112 47 5 18 63 117 88 78 70 20 57 89 83 3 29 37 34 41 2 120 85 17 99 74 79 60 66 25 38 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.65 10 0.14 11 0.66 12 -0.29 13 -0.06 14 0.03 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 39 0.15 4 0.06 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 11 anion 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 3 4 5 6 7 8 rings 25 1 0 1 0 0 0 0 1 1