16682662 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 26 7 18 15 16 17 9 10 17 6 7 11 12 8 12 20 15 27 28 16 29 30 13 23 19 18 22 17 19 21 31 32 33 34 35 36 37 21 38 39 24 40 25 41 25 26 42 43 44 45 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 2.3039 -6.4815 -4.0123 -4.5165 2.0632 1.1359 1.5488 0.2113 -4.1314 -5.8788 3.4243 -0.0257 4.2358 -2.2979 -5.1972 -6.8659 -3.686 3.6184 -1.3204 -0.7284 -2.0134 5.6043 3.9467 6.1423 5.3157 7.6048 -3.1594 -4.0533 -5.8859 -6.1506 -4.9697 -5.2398 -6.9244 -7.8668 3.5616 4.2579 -1.5458 -0.528 -2.8346 6.2474 3.3226 5.7295 8.141 8.0032 7.812 2.247 -0.2721 -0.4115 -0.5557 -0.1225 -1.0849 1.1551 0.9898 -0.4384 -1.0409 -0.397 -0.4276 0.7027 0.0925 0.3275 -0.2409 -0.312 2.0639 -0.9197 2.0088 1.4884 0.4965 -1.6865 -0.7878 -1.8747 -1.0004 0.0427 -1.463 -2.0924 -0.9975 0.3074 1.3773 0.8012 -0.6762 2.2813 2.8232 -1.9742 3.0673 2.1986 1.3384 -2.5447 -2.8762 -0.852 -0.3039 -2.0122 -0.0305 1.9416 -2.3344 -0.0574 -0.1571 -0.3727 -0.1703 -0.4111 1.3542 -0.2729 0.0317 -0.5288 0.3256 -0.8924 2.1292 0.5645 -1.1526 0.5179 -0.7774 -0.5226 -0.7713 0.5205 -0.0721 0.409 0.1156 0.6136 1.4781 1.7363 0.0372 -1.3318 3.1996 1.8152 0.2285 0.4846 1.5912 0.054 -0.8733 -0.4323 -0.8753 0.7655 -0.3015 0.0296 -0.3289 1.3592 0.9783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FE8EA600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841549703871036163 10076449 9 18411144611377274190 11089746 13 16415473861880771921 11524674 6 18113339726220212443 11545043 162 17385719192859857573 11796584 16 16298386890076624473 12236239 1 17846779637392376999 12422481 6 18059020475578069981 12596602 18 18131070480683209603 12616971 3 18202561808504265901 13257819 101 13686024155275574057 13402501 40 17749395866587397435 13668630 136 14851606566045503746 13673619 4 18113337496836279676 13685833 64 18334011688186044314 13690498 29 12252194030447773339 13782708 43 17385719209850043603 14251764 18 17917428752275874398 14341114 176 18409166619301054660 14739800 52 16557329660440249040 14849402 71 17774152548061468728 15238133 3 16559037098950189256 15461852 350 14764337250571067029 15510800 12 17096380591378100387 17844677 252 18333450936749905557 1813 80 18338249201478043437 18335252 98 17385730201520374610 21033648 29 18042384946222815645 21130935 74 18272929461760723546 21150785 3 13912327884655949874 21267235 1 18411699856064492398 21623969 137 18333171652370097826 21792934 111 18339912766734219673 21792961 116 17822280241507635966 2297311 6 16443062799081152381 2303208 19 17748825219777845615 23522609 53 18128558109003439816 23559900 14 16081659988367351221 23845131 108 17334507003508607713 25147074 1 17988074629213201061 2838139 119 13758069671801805147 29717793 49 12685085969637855400 3004659 81 14562534011473934079 3178227 256 18334858316719469954 3383291 50 18259981561835921114 345986 75 18058439929275421858 34797466 226 16443352000456193324 350125 39 18413386523280003900 46194498 28 17312819395023016596 5104073 3 18339914906081205080 59755656 215 17312821567654105867 6009941 240 17895194351769132213 636775 8 17676779699610957482 8863177 126 17822860886700164106 999808 66 18041001717381584818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 502.52 18.28 1.79 1.36 0.48 0.67 -0.23 -7.19 -7.2 -2 0.09 2.89 -0.07 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1120.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.34 10 0.3 11 -0.02 12 0.29 13 -0.14 14 0.09 15 0.28 16 0.28 17 0.54 18 0.42 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.14 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 0.59 6 -0.71 7 -0.09 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 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 6 acceptor 5 5 6 7 8 12 rings 6 1 5 7 11 13 18 rings 6 11 13 22 23 24 25 rings 6 2 4 9 10 15 16 rings 6 8 12 14 19 20 21 rings 26 0 0 0 0 0 0 0 1 1