14060789 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 64 65 66 67 8 8 8 8 8 8 8 8 7 7 6 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 1 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 33 33 14 18 17 23 16 24 33 18 23 24 32 67 12 16 40 11 23 41 13 16 34 15 24 35 18 36 37 20 21 22 19 38 39 25 26 27 28 29 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 30 60 31 61 32 62 32 63 64 65 66 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 10 13 16 34 3 1 12 9 15 24 35 3 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 64 65 66 67 3.7701 2.6404 0.0549 -4.1422 3.1077 0.8991 -2.5758 -4.8367 -1.0467 2.0154 1.2698 -2.3049 2.1176 4.6914 -3.2154 0.0451 2.4973 3.0375 -3.6481 3.9054 5.4109 5.6866 1.7681 -3.0035 2.7243 3.5497 1.091 -2.8764 -4.8193 -3.276 -5.2189 -4.4473 -4.8712 0.9259 -2.0768 1.4643 2.7255 -2.7074 -4.113 -0.9685 2.7336 3.0222 3.5574 4.5287 4.694 5.937 6.1374 5.2943 6.0423 6.5595 3.6055 1.8873 2.8904 4.5575 3.418 3.5038 0.3032 0.8204 1.0352 -1.9633 -5.4352 -2.6707 -6.1341 -5.197 -4.2565 -5.755 -5.6669 2.8509 -3.145 -0.162 2.5426 1.0403 -2.4668 3.0336 -1.307 0.8374 -0.9866 0.2051 1.0312 1.4653 3.2325 -0.1967 0.2465 -4.4789 1.7259 -0.4936 3.5107 4.4936 2.0918 -2.2222 2.3151 -4.4581 -5.3446 -4.975 -1.3326 0.072 -1.606 -0.2015 -1.0404 3.7225 0.1166 1.1604 2.3419 1.3953 -1.0831 -0.0756 1.1515 -0.934 4.1257 2.6166 4.0523 5.2988 4.3094 4.85 1.2445 1.7006 2.4443 -3.858 -4.0624 -5.4748 -4.9616 -5.3233 -6.3863 -4.5774 -4.7251 -6.065 -1.7814 0.7214 -2.2605 0.2442 3.6677 4.6119 3.7805 -0.8337 0.0589 -0.937 -2.7449 -1.9311 1.3251 0.3983 -0.3206 3.8142 -0.9654 -0.9972 -0.6792 -1.6459 -0.8595 1.0854 -1.4966 -1.5854 -0.436 0.3147 -0.0786 2.3658 0.6121 1.2939 -0.4322 -1.2183 1.0749 -1.1253 -0.7687 0.7255 0.4255 2.0336 1.7336 2.5376 -1.5775 0.3592 -2.7122 -0.9503 -1.7695 -1.9006 -2.1177 -0.0024 -1.7136 2.1572 2.8888 3.0873 0.4147 -0.3318 1.3494 1.8619 0.3337 1.8564 1.3302 1.6556 1.4507 -0.9279 -2.2132 -0.7914 -0.1238 -1.8013 -0.6621 0.3444 -0.1901 2.6549 2.1139 -0.5343 -1.7453 -2.2182 3.9956 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D68CF500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17619330444523623074 10290309 65 18410574023954337244 10794284 68 16671087474840015524 11070050 100 18200047268672347754 11578080 2 18341614798529499857 1200032 147 15982614846950249267 12202916 173 17825098466695024195 12422481 6 17968935422087860490 12549972 3 18189341165096918153 12988421 55 18199189675293313056 13540713 4 18188209793596945581 13583140 156 18341331080846254685 15351339 4 16530030560939266925 17913733 40 18342173410101293312 17974551 9 18121220870558436653 18393751 57 18123190375056663953 1979834 28 18117302417497025651 21120745 212 17478912484893222446 23559900 14 18122612873474118205 244849 19 18335143033831797895 24941158 1 18339646637828379242 255183 313 17978513358003132634 4015057 19 17979898437642751085 469060 322 18123741217750465981 5171179 24 18264488391056852367 5265222 85 18190195649494404172 563151 74 18343019982715656537 59755656 520 18056485182601671608 6371380 46 17538558817024521381 6695519 79 18270408311683636305 7288768 16 17701270362671417744 7399639 24 18336274543182635835 79837 15 18051115184864628894 9981440 41 18266434646717583293 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 622.21 12.37 7.48 2.61 1.58 7.31 1.55 -10.92 6.77 -12.34 -0.92 3.4 -0.24 6.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 125 15 85 46 71 78 94 120 66 91 113 6 74 101 72 64 135 38 67 54 131 44 75 19 92 79 133 10 128 110 105 84 27 33 103 41 108 107 18 37 31 58 87 81 93 88 25 116 73 119 47 65 40 35 114 123 17 29 52 89 80 134 7 129 111 117 112 69 62 97 8 83 96 99 26 22 61 90 55 56 136 2 124 32 36 24 126 23 127 63 34 39 12 95 14 70 68 115 42 51 76 109 106 102 53 118 16 50 57 45 30 48 130 43 13 104 60 20 5 49 9 86 122 98 28 82 121 21 132 100 11 59 77 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.43 10 -0.73 11 0.36 12 0.36 13 0.06 14 0.28 15 0.14 16 0.57 17 0.28 18 0.66 19 -0.14 2 -0.43 23 0.78 24 0.66 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.43 40 0.37 41 0.37 5 -0.57 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 67 0.45 7 -0.57 8 -0.53 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 4 14 20 21 22 hydrophobe 4 17 25 26 27 hydrophobe 6 19 28 29 30 31 32 rings 33 2 0 2 0 0 0 0 1 8