7080831 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 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 18 19 19 19 20 20 21 21 21 22 22 23 14 18 23 16 17 9 10 13 11 12 14 13 16 32 16 17 19 11 24 25 12 26 27 28 29 30 31 15 18 17 33 20 21 34 35 22 36 37 38 39 23 40 41 2 1 1 2 2 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 1 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 31 32 33 34 35 36 37 38 39 40 41 -4.1875 -4.3545 4.3808 4.5126 0.4523 -2.4117 2.4871 4.5304 -0.3934 -0.2018 -1.8223 -1.4709 1.7972 -3.784 2.4715 3.8458 3.9309 -4.7313 5.954 -5.9864 6.7923 -6.4196 -5.3914 -0.3931 -0.004 -0.45 0.4635 -1.8235 -2.4532 -1.2319 -1.966 1.9575 1.9919 6.1705 6.227 -6.5295 6.613 6.5561 7.8574 -7.3629 -5.249 1.5643 -0.3944 -1.9663 1.4169 0.2394 0.5572 -0.852 -0.3216 -0.888 1.5366 -0.7082 1.6376 0.0887 0.7615 0.8436 -1.1092 0.6833 -0.0257 -0.57 -0.4843 0.2854 -1.1891 -1.1056 -0.9655 -1.8309 1.6623 2.3586 -0.6859 -1.5418 1.568 2.6014 -1.3953 1.5973 -1.6288 -0.3507 -0.3359 1.3517 0.0735 0.0885 -1.6951 -1.4783 1.6446 -1.2325 1.363 -1.8551 0.2082 0.5595 0.7526 -0.2913 0.609 0.0169 0.1017 0.8562 0.0231 0.8003 -0.8583 0.6558 -1.0577 0.0144 -0.4845 0.31 0.4503 -0.8382 -1.748 1.7033 0.2059 -1.0444 0.3087 -0.9945 0.4274 1.9246 0.6935 1.4273 -1.4742 -0.3042 -1.5227 1.2325 0.2777 1.4983 0.2938 -0.9843 -2.7519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006C0B7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.6267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18186796959541011362 106641 1 17275097367197673840 10912923 1 18412550885784050217 11045977 3 14404897024946674255 11089746 13 18411984676351403608 11524674 6 13901905627005877885 12166972 35 18335701662832465428 12236239 1 18411703158282309336 12403259 415 15482665762875012602 12516196 113 17561082522824451632 12616971 3 18261965041951351321 13288520 33 17846779620576413633 13533116 47 18336540530723626762 13668630 136 18410014333838921823 13760787 5 18114188518751619633 13862211 1 18272369784919995791 1420 363 15554451803205129839 14251732 16 17489864968861040472 14251752 14 18334850577346683989 15183329 4 17458338628918442981 15348495 7 14261343691670941263 16079462 125 15719389568173176572 17349148 13 18342461443582625011 17844677 252 13623829235982604581 17857418 61 18410571777643840619 18222031 100 18131349726218419817 18927931 339 17632857538796323095 19489759 90 17632860815450317803 200 152 18334011670847978089 20281389 69 8358261436651639575 20612939 158 17894917355878490940 20645477 70 17676204641569430026 21033648 29 16081367500841513333 21054139 6 18342454854744616718 21150785 3 18335982046934507342 21267235 1 18131070481210651879 21315763 178 18410577245031726633 21792961 116 16298666084995704902 22061861 79 17240482490001981147 2303208 19 15626234506456694749 23035841 295 18060423534483649247 23081809 10 18410301293620588496 23402539 116 18342740689376649309 23522609 53 18127160573795088041 23557571 272 16917073243493003649 23559900 14 18188771780955732440 29717793 49 18410580569826972254 3004659 81 18261109669107331494 312425 54 14907908197623836399 314194 84 18409452483586681603 335352 9 17894636955482523550 34797466 226 16845579759799110280 351380 3 18201438099558134847 397830 11 15553866906227698155 4015057 19 17894921762362430057 4098825 35 17676760978164395269 5283156 175 18341896286269260175 5283173 99 15719384010775815277 59755656 215 13767916898003496304 59755656 520 12685088211415878265 7495541 125 17275100639572688320 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.93 17.28 1.53 1.34 0.24 0.26 -0.3 -4.89 -2.42 -0.84 0.22 0.45 -0.06 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.184 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 21 6 17 12 20 11 22 8 18 10 13 15 4 19 3 16 5 7 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.37 11 0.3 12 0.3 13 0.21 14 0.71 15 -0.14 16 0.69 17 0.62 18 0.05 19 0.3 2 -0.28 20 -0.15 22 -0.15 23 -0.01 3 -0.57 32 0.37 33 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 5 -0.84 6 -0.66 7 -0.54 8 -0.42 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 2 18 20 22 23 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 16 17 rings 23 0 0 0 0 0 0 0 1 3