4938 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 12 15 21 8 12 15 9 14 16 11 15 19 11 16 10 23 24 11 12 13 25 26 17 27 28 18 29 30 31 21 32 33 20 34 35 36 37 38 39 40 41 22 42 43 44 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 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 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 0.5779 -0.4608 -6.459 0.034 3.3276 1.7063 3.9039 -1.3381 2.2098 -2.2614 2.5898 0.9006 -3.7101 3.4654 0.3697 4.321 -4.6303 3.1403 2.1499 3.2796 -6.0747 -7.0413 -1.3465 -1.7183 -2.2357 -1.8903 -4.0856 -3.7384 4.5022 2.8333 5.3204 -4.2692 -4.6211 3.8071 2.1179 1.3443 2.4946 2.9735 4.3012 3.0436 2.5968 -7.0999 -6.7079 -8.0343 1.4362 -3.0429 0.5351 -0.803 0.773 -2.3083 -1.2548 -0.5959 -0.0036 -0.1524 -1.2384 0.3206 0.0383 2.168 -2.1271 -0.0247 0.4905 3.0848 -3.6086 4.5488 0.6938 1.0706 0.1586 -1.5231 -0.894 0.7865 -0.9023 0.7777 2.3222 2.3814 0.343 1.4394 -0.2592 2.866 2.8998 -4.3466 -3.5019 -3.9609 4.7744 5.1891 4.8067 0.2618 1.993 1.237 -1.0822 -0.1482 -0.8597 -0.6227 -0.1083 0.274 0.617 -1.0741 -0.217 0.0566 0.2333 -0.6832 -0.4094 -0.4524 -0.1614 0.3982 0.7242 0.7249 0.761 0.3412 0.2979 1.3904 -1.8698 -1.5184 0.8647 0.4864 -0.8314 -1.2195 -0.7759 -1.3195 0.5869 1.1368 1.5235 1.5676 1.0756 0.7327 1.7942 0.1324 0.0193 1.1969 -0.4747 2.1227 1.8724 0.9636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000134A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.1987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17905606601818877666 12236239 1 17917424298933164111 12390115 104 17977677724992673556 13140716 1 18262508329771409618 13533116 47 18335425617326841587 13878862 14 18264466482455192901 13955234 65 18335700507702268131 13965767 371 17971453338286799788 14178342 30 17684921789240706244 14251764 75 18195252332650015361 14429380 56 18339348726776737157 146900 427 18412550907765275825 15142526 21 18266739271546758321 15183329 4 9151175342697761939 15475509 35 16443616896875109138 15475509 8 18058466335124585060 15475509 84 18122903131643781041 16945 1 18262498335530360894 20157964 124 18409728431552203903 20739085 24 18114183064037860428 21197605 99 18262810695638457563 21344244 78 18125703622182372714 22122407 14 18272102565462500529 23557571 272 16733262340433969903 23558518 356 17975694209831182550 23845131 108 18261953080087942227 2748010 2 18043802307401204182 3178227 256 18333734594170953906 335352 9 18410855469583422566 34797466 226 14333118720237538385 4340502 62 18335427855126485875 474 4 18413388760746422905 5104073 3 18189046650288443011 57527573 199 17415534757445817712 57527585 21 17190935477046074204 633830 44 18271805786709529910 8272917 22 18339928125589777439 9999458 23 18409167718812643726 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.22 12.95 4.09 0.99 30.22 1.63 -0.02 8.28 -3.55 -7.04 -1.04 0.66 0.12 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 853.717 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 61 43 44 134 151 112 119 65 150 145 103 86 1 143 57 140 31 72 127 3 116 113 41 146 70 154 139 45 59 124 155 49 141 102 99 129 97 135 148 20 85 9 91 73 37 34 6 93 130 10 74 52 15 32 153 64 95 98 117 83 126 25 89 88 114 26 108 35 30 69 22 63 105 128 100 39 81 55 80 24 38 68 19 71 92 50 152 76 75 27 47 18 149 87 8 48 107 110 144 54 21 131 84 23 118 94 53 29 96 33 101 147 78 46 121 67 77 109 111 11 104 51 142 60 4 62 79 122 138 115 40 12 13 7 5 120 106 42 17 133 136 36 82 123 56 58 137 28 14 16 66 90 132 125 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.57 11 0.29 12 0.71 14 0.26 15 0.69 16 0.04 17 0.06 19 0.3 2 -0.57 21 0.45 22 0.06 3 -0.57 31 0.15 4 -0.42 5 0.05 6 -0.42 7 -0.57 8 0.3 9 -0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 3 5 7 16 cation 5 5 7 9 11 16 rings 6 4 6 9 11 12 15 rings 22 0 0 0 0 0 0 0 1 3