70522707 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 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 22 22 22 23 23 23 25 25 25 26 26 26 27 28 28 28 29 29 29 12 13 10 15 11 16 14 45 12 17 18 18 21 17 27 24 27 24 61 62 11 12 30 13 31 32 14 33 34 35 19 36 37 20 38 39 21 40 22 41 42 23 43 44 24 25 46 47 26 48 49 28 50 51 29 52 53 54 55 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 30 3 1 11 3 10 13 31 3 1 12 1 5 10 32 1 1 13 1 11 14 33 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 52 53 54 55 56 57 58 59 60 61 62 -0.2011 -2.6496 0.8807 1.1376 -0.2158 0.1346 2.0775 3.651 2.9412 -1.2957 -0.3563 -0.9676 -0.1741 1.1068 -3.5387 0.7988 1.1373 -0.7742 -4.9602 2.1434 1.3338 -5.9749 3.2663 2.6492 -7.4028 4.619 3.308 -8.4187 5.7444 -1.152 -0.765 -1.8564 -1.0399 1.9924 1.158 -3.4625 -3.2838 0.5503 0.0308 -1.8425 -5.0248 -5.1932 2.0836 2.3724 1.963 -5.7517 -5.8872 3.0551 3.3182 -7.5039 -7.6246 4.8264 4.5946 4.1344 -8.366 -8.2444 -9.4327 5.8173 5.5836 6.702 3.905 2.1954 -0.3379 -1.1504 -1.6746 -2.1376 1.5126 3.5291 0.7328 2.4094 4.5281 -0.7271 -1.8756 0.3232 -1.7475 -2.3432 -0.2932 -2.0569 1.6337 2.6758 -0.8079 -1.7983 2.8908 0.0796 -2.5831 3.2702 -0.4199 -2.2854 1.2118 0.4807 -3.0391 -0.3231 -2.8637 0.7509 -2.1717 -1.8542 -3.4175 0.7288 -0.2865 -3.1226 -1.4878 2.8426 -1.8377 -0.8614 -2.0648 -0.7272 -2.5324 0.1016 1.1088 -3.6575 -2.3289 -1.4396 -0.4586 -1.21 -2.5643 0.5466 1.5012 0.5182 0.1043 -2.7552 -4.1205 -2.8132 4.7806 5.1725 2.2033 0.2546 -0.252 3.8854 0.62 -0.2632 0.802 -0.0163 -0.8724 0.1079 0.4202 1.1766 1.9266 2.4822 -0.4454 -1.6177 0.4796 0.1604 -0.2681 -2.2826 -0.0695 -0.9855 -1.6081 -0.3176 -0.7674 -2.2544 0.5169 -1.4521 -1.5638 -0.8991 0.1768 1.6543 2.4514 2.0653 2.2801 -0.0588 -1.512 -1.6882 -2.1492 0.1583 -0.641 0.8028 -3.344 -2.2217 4.2147 -2.0591 -0.6163 -1.6725 -0.5426 -1.1568 0.3055 -2.206 -3.3142 0.7435 -1.0596 -2.5322 -1.2844 -0.509 -1.6186 -2.0432 -1.0431 -1.098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434175300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1155 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17755275912965054459 10675989 125 18262231243961904545 107951 10 17680708430280525184 133893 2 17697922285741399694 14068700 675 17488469581015237846 15439362 3 18342175630325182805 167882 2 18270409415737904132 20554085 129 17385724703166066342 21344244 246 18271809089613545287 23419403 2 17829934058071236675 23559900 14 18131062754364377279 3411729 13 18262507196015957997 376196 1 17977375367811142873 4066623 53 18335140843224917900 4280585 95 18270964522728271087 46194498 28 18341890784600712559 469060 322 17842579369709578278 9999458 23 17749654281636334043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.42 12.63 4.74 2.44 32.47 4.62 -2.03 -5.27 10.83 -8.13 1.4 -1.82 -2.62 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1125.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 120 83 53 3 88 110 85 35 32 115 95 75 86 69 116 30 65 41 103 48 33 104 47 97 73 91 13 78 40 105 9 102 50 49 109 39 111 28 99 56 34 25 70 26 108 64 72 107 44 6 60 74 57 38 79 16 10 19 61 43 117 66 45 114 23 29 27 113 7 51 92 37 94 55 21 119 54 80 98 89 8 42 12 106 76 84 31 59 63 87 4 2 52 24 118 5 81 112 71 46 14 36 100 18 58 67 15 101 20 77 90 93 96 22 62 82 68 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 2 -0.56 21 0.23 24 0.41 27 0.47 3 -0.56 4 -0.68 40 0.15 45 0.4 5 0.05 54 0.15 6 -0.57 61 0.4 62 0.4 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 18 cation 3 5 7 17 cation 3 7 8 27 cation 5 1 10 11 12 13 rings 5 5 6 17 18 21 rings 6 7 8 17 21 24 27 rings 29 4 2 2 0 0 0 0 1 3