69918826 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 63 17 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 22 22 23 24 24 25 25 25 26 26 27 27 28 30 30 30 31 31 31 23 20 21 29 10 11 16 13 17 50 15 20 22 21 25 51 29 30 31 12 13 32 15 18 19 14 33 34 35 36 17 21 37 38 39 20 40 41 42 43 44 45 46 47 48 49 23 24 26 27 52 29 53 54 28 55 28 56 57 61 62 63 58 59 60 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 5 13 12 32 2 1 14 12 17 21 37 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 63 3.708 2.774 -3.2987 -6.4815 1.2682 -1.7658 3.8485 -4.7176 -7.9273 -0.0887 2.339 -1.1079 -0.4016 -2.5319 3.7067 1.5626 -2.7564 2.4612 2.0728 2.7775 -3.5354 5.0892 5.1369 6.2633 -5.8529 6.3586 7.485 7.5328 -6.7675 -8.2433 -8.9076 -0.2057 -0.9352 -0.9906 0.2591 -0.3433 -2.6692 3.801 4.5363 1.791 0.7595 -2.7345 -3.7544 1.5363 3.2649 2.6847 1.1563 2.0811 2.8855 -1.9439 -4.8188 6.2445 -6.3805 -5.4917 6.4131 8.3991 8.4841 -8.9938 -8.6042 -9.8733 -9.2028 -7.5055 -8.3416 -2.6033 -1.4008 -1.2939 0.2649 0.9256 2.9037 0.1498 0.0886 -1.3518 1.4562 1.7374 0.3146 2.377 0.8749 1.513 0.5456 1.8266 1.2514 3.2585 -0.3643 -0.2377 -0.5567 -1.8189 0.0477 -0.803 -2.4768 -0.6101 -1.8725 -0.57 -2.3322 -1.2437 2.0053 -0.2797 -0.3775 3.2394 1.8687 1.4295 2.1767 1.7421 1.3932 -0.0454 1.2799 2.2748 1.4245 1.7785 0.1797 3.5534 3.6827 3.767 3.5103 1.0069 1.028 -0.5739 -1.8357 -3.4608 -0.1402 -2.3847 -2.2135 -0.4908 -0.9593 -2.0593 -2.4149 -3.3127 0.9391 -1.7992 -0.1976 -0.9598 0.2211 -0.7534 -0.3843 1.0249 -0.1367 0.3469 0.8434 0.4321 -0.8388 0.4413 0.1308 -1.1552 -0.7372 2.3039 0.8533 -1.1362 0.3826 -0.2249 0.3667 -0.6742 1.0922 0.5089 -0.532 0.0596 -0.0974 0.8946 -1.2145 1.2891 1.3392 -0.4105 -0.9015 -1.8078 1.3802 -0.7391 0.8111 -1.8134 -1.6095 -1.6891 -0.6642 2.8661 2.8309 2.3538 1.3705 -0.1548 1.3896 -1.5536 1.4474 -1.1435 2.0223 1.0892 0.9678 -0.8832 0.1699 -1.7127 -1.9463 -0.7869 1.3452 1.6907 0.4181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AE06A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.6753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.82 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12175620685607889279 11115154 58 16225765190570683789 11135609 99 17775002448905642999 11297750 10 18410846668684762533 11578080 2 11243697771933353406 11796584 16 18046062662694329456 11828532 37 18042134309238033947 12522641 33 18191308381048308396 12633257 1 17561082527040232636 13533116 47 17632303414911095553 13631057 29 18262802861522358296 13673619 4 18413390929763527312 13782708 43 18342174445177933301 14216079 64 18410292519371472951 15183329 4 15213013861042531557 15198563 99 16805882888192993869 15510800 12 18271258152684086055 15706992 2 14117511083127451626 17134984 74 17894629245436141442 17980427 23 11887372704275079296 2026 5 18336546001974430546 21033650 10 16443342010668763493 21049683 271 18411985780464681204 21304304 249 18412827992594657927 21344244 78 16774080674080117144 22956985 138 17413326672131323326 23522609 53 18122943929849901008 23559900 14 18114465655447734576 23569943 247 18263082133086557611 23576562 1 16009602433533079839 25222932 49 18410856513055045630 3004659 81 17530682134634265593 3633792 109 16588026805237420663 4112364 45 13901896847833995650 439807 62 18333452023429118754 4461854 278 17561366192688447518 465052 167 18272371932994195270 504579 68 15864069875909991719 5718773 13 18409166584603946475 58260988 393 15051461461974572314 59682541 35 17489583468304611906 59755656 215 17968093110044430259 6081469 158 18333447647479631455 6086070 43 18341041922780310561 9962374 69 17917421077565131071 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.32 23.91 3.01 1.33 34.65 0.72 -0.18 -22.2 2.24 -1.44 -0.5 0 0.13 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 137 181 189 190 106 83 9 179 72 102 59 159 16 32 199 105 171 167 197 203 77 18 145 98 177 191 46 169 180 89 212 208 71 90 55 66 173 140 209 99 130 84 100 76 111 136 165 30 149 194 163 120 124 211 176 82 135 164 195 192 128 75 148 185 78 152 47 31 132 127 96 95 101 86 45 33 125 107 200 147 214 19 48 36 134 118 25 53 60 142 50 143 206 182 58 40 207 141 184 175 51 113 205 202 23 133 187 201 52 67 172 166 139 12 27 103 63 174 150 41 121 20 104 94 2 39 198 178 112 92 188 168 21 138 183 57 109 160 158 85 129 73 5 119 154 186 110 87 44 7 97 35 65 170 54 13 8 193 62 43 115 116 56 146 22 162 114 204 151 11 28 42 117 81 79 74 123 108 196 161 15 153 155 3 131 122 144 88 213 4 68 49 61 157 29 80 14 37 26 93 70 38 126 156 64 34 91 24 10 17 210 6 69 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.27 11 0.27 13 0.27 14 0.06 15 0.3 16 0.33 17 0.27 2 -0.57 20 0.57 21 0.57 22 0.12 23 0.18 24 -0.15 25 0.36 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.3 31 0.3 4 -0.57 5 -0.81 50 0.36 51 0.37 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.9 7 -0.48 8 -0.73 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 11 18 19 hydrophobe 6 22 23 24 26 27 28 rings 6 5 7 11 15 16 20 rings 6 6 10 12 13 14 17 rings 31 2 2 0 0 0 0 0 1 4