49835977 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 35 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 22 5 6 7 16 16 22 13 10 33 13 15 37 10 11 12 26 13 27 14 28 29 30 31 32 34 35 36 17 38 39 18 20 21 19 40 22 41 23 42 24 43 25 44 25 45 46 1 2 2 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 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 10 12 11 26 2 1 10 7 9 13 27 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 -2.5827 2.6914 0.4299 0.9958 3.036 3.4285 2.6833 -0.3995 2.7307 1.8611 3.4433 3.7247 0.7972 4.2765 -1.57 0.9875 -2.8414 -0.0075 -1.2441 -3.45 -3.4138 -1.1471 -4.6313 -4.595 -5.2038 2.0581 1.3619 4.0937 2.701 3.2142 4.1993 4.5153 2.858 3.6806 4.648 5.1474 -0.4429 -1.5514 -1.5004 0.141 -2.1543 -3.0148 -2.9481 -5.1054 -5.0406 -6.1235 3.6539 1.842 2.7571 -0.9495 1.6139 2.8144 0.3607 -1.4708 -2.0024 -0.7641 -2.5626 -1.683 -1.0626 -3.8063 -1.8156 2.3077 -1.5229 2.3886 2.8255 -0.274 -2.5003 3.0615 -0.0024 -2.2288 -0.9798 -2.7879 -0.4574 -1.8006 -2.8324 -1.2164 -2.5936 -1.0061 0.3645 -4.5744 -4.228 -3.5761 -1.6016 -1.2807 -2.8832 2.1453 2.955 0.4897 -3.4765 0.9699 -2.9895 -0.7684 1.624 -0.5003 1.1247 2.0813 -1.8907 0.2837 0.3306 0.3017 -0.4945 -0.173 0.7568 -1.6191 0.8735 0.4747 1.0758 -0.4307 0.3327 -1.3798 -0.823 0.4563 -0.4813 0.5307 -0.2341 -1.1717 -1.0481 -0.8664 -1.1006 1.2017 1.5157 -2.4683 -1.998 -1.2794 1.3437 -0.0281 1.4145 -0.146 -0.7051 2.0327 1.3155 -2.4239 -1.3952 1.0928 -0.5873 -0.1369 -1.8059 -1.5856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 02F86FC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.0055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18122908625081019217 11513181 2 18273222984157129895 11578080 2 17988638537629872106 116883 192 18340772546214158678 12788726 201 18266190430529528382 14251757 17 17968641775179043037 15210252 30 17749957798290788877 15297060 5 17484230861312475801 17093844 170 18262232347557067876 17909252 39 18343029891141924558 20567600 299 18053376888730480229 20600515 1 17613952414739301008 20775438 99 17763152020246643951 20775530 9 18410581651683898781 20905425 154 18411141363232323501 23559900 14 18411407436768086227 238 59 17472983277702222819 3052486 1 18045492015521366618 463206 1 17910113847967713711 513532 50 17773873293186684117 59755656 215 18336546105733133788 70251023 43 18335980874625220443 7471813 234 18410005503597176958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.56 8.91 5.37 1.54 3.22 2.34 0.01 -7.91 2.02 -0.33 -0.65 -0.21 0.37 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 991.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.1 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 105 15 36 79 98 102 62 56 80 88 9 111 89 82 96 25 48 57 69 24 40 114 92 73 32 6 74 91 83 61 19 113 10 108 58 99 45 77 39 22 86 65 31 66 94 76 29 103 16 71 64 107 67 41 72 97 85 38 7 35 46 100 47 81 52 68 5 26 51 95 109 33 13 78 59 4 63 42 106 54 14 70 115 30 11 43 34 23 87 110 28 21 101 37 75 17 50 27 112 18 12 55 8 20 104 3 53 93 2 49 60 44 90 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.06 10 0.42 13 0.57 15 0.44 16 -0.02 17 -0.14 18 -0.15 19 -0.15 2 1.5 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 3 -0.08 33 0.42 37 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 6 -0.65 7 -0.91 8 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 12 hydrophobe 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 16 18 19 22 rings 6 17 20 21 23 24 25 rings 25 2 2 0 0 0 0 0 1 2