6078282 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 8 8 8 8 8 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 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 14 15 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 13 21 11 22 12 23 19 24 16 40 18 41 9 10 14 15 16 17 12 25 11 26 13 13 15 27 28 18 20 29 19 20 30 31 32 33 34 35 36 37 38 39 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 7 27 15 28 8 2 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 5.5467 4.4345 3.8981 -6.4892 -2.4566 -5.1825 1.4461 -2.3715 1.9838 2.2542 3.6377 3.3673 4.1943 -0.0154 -0.9262 -3.0925 -3.034 -4.4759 -5.1385 -4.4175 6.0511 4.8905 2.9832 -7.0877 1.3218 1.8281 -0.3638 -0.6323 -2.4862 -4.8642 7.0188 6.2129 5.3896 5.4873 5.5192 4.0428 2.4391 2.315 3.578 -3.1212 -6.1227 -6.9611 -6.7326 -8.1637 -0.1416 2.389 -2.3675 0.1358 0.6634 0.95 0.3116 -0.2965 -0.9626 1.4368 1.284 -1.1156 0.0077 0.4719 -0.4617 0.2596 -0.7053 0.407 -0.0019 -0.5582 -0.8003 2.8635 -3.4615 -0.3074 -1.817 2.4351 1.4291 -1.4196 -1.1414 -0.898 -0.3536 -1.8609 -0.6804 2.0985 3.7418 3.1559 -3.523 -3.4411 -4.3774 1.021 0.9718 -1.3861 0.2717 -0.1226 0.0436 -0.1254 0.0332 -0.3554 2.1523 1.9454 -0.2244 -0.0428 -0.1407 -0.22 -0.1293 -0.0498 -0.044 -0.3226 0.0362 1.014 -1.2001 0.9133 -0.2441 -1.3008 1.203 -1.3907 0.0208 -1.5718 -0.1791 -0.2844 -0.7055 0.4551 -2.0325 -2.2287 1.4497 0.9912 2.0681 -1.8973 -1.2209 -2.0185 -0.9278 0.8886 0.1028 2.7665 1.6959 -1.7144 -2.4309 -1.4873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005CBF4A00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.9773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.611 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18048311147142357274 10595046 47 18343018913326549325 10912923 1 17988648480347351243 11059845 2 16194817043436642066 11315181 36 18131068264252938787 12107183 9 17623580747958775051 12236239 1 17917993853955345386 12596602 18 17346875637663389114 12616971 3 18413392042286215584 12788726 201 17346606261783494619 13167823 11 18130788949507972375 13533116 47 18343861104546957891 13631057 29 17981605176242938103 13914758 101 18336260134036739069 14386348 63 17168148931235022827 14528608 73 18130509737841941628 15183329 4 18413672417630031445 15250474 111 18130213943629272679 1577012 14 18131079242189860657 17818456 19 17414728565807697096 17844677 252 18187083927649207165 17857418 61 18201995517319489063 18335252 98 18262522623781448691 18681886 176 16558751252060936552 19377110 9 17703517631843576395 19427546 62 18189617310166894702 19489759 90 16702583827151679055 20157964 124 18408039624003393887 20511986 3 17988066829578828377 20612939 158 18409168826814063612 20645477 70 18260824874057759998 21033648 29 17458333165461696757 21033650 10 16557934271681396882 21065198 48 17988645147046813915 22224240 67 18342447159133653442 2297311 6 15482400828339734377 23081809 10 18060140934177910801 23402539 116 17131830950522241817 23557571 272 14692573204182721691 23559900 14 18336824285710305664 239999 70 17530966895524656376 2838139 119 18120654622814560317 29717793 49 17917715699315331196 3004659 81 17988646255153748638 335352 9 18410013243961506142 34797466 226 15123509254538076872 3633792 109 18338507552967659687 4073 2 18114183094424520987 42630746 31 18412544302100416614 474 4 18410859892914316962 5104073 3 18335983189838803522 542803 24 18060425728679174429 573450 72 17489304149264216635 5758199 1 18272646875325791850 6025842 7 18409448098683626142 67856867 119 17845644962387593409 8272917 22 18411141329494947430 90127 26 17895194364200080877 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.69 16.96 2.28 1.36 12.32 0.63 0.4 -1.5 -1.48 -5.58 -0.51 1.94 -0.33 -1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 5 1 4 7 9 3 8 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.08 14 -0.18 15 -0.18 16 0.08 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.36 40 0.45 41 0.45 5 -0.53 6 -0.53 7 0.03 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 10 11 12 13 rings 6 8 16 17 18 19 20 rings 24 0 0 0 1 1 0 0 1 13