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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 68 0.7692 1.1065 -0.9406 -4.5272 2.4977 -0.4217 3.5159 2.0278 -2.1318 1.8402 2.7945 4.0179 2.9032 0.6988 2.0204 3.5497 4.9597 2.0676 -1.6587 1.7555 -2.876 0.5561 0.7534 2.6412 -3.3169 -1.5393 -0.6823 -0.2297 -1.675 -1.45 -4.2542 -2.7864 -4.6612 -3.1933 -4.1307 1.4107 2.2345 3.1564 4.5916 3.2516 3.708 2.5195 1.0708 2.8782 4.4054 3.031 4.4539 5.8326 5.3198 -1.7516 -0.3562 -2.6742 -3.7215 3.6525 4.1562 4.0853 2.4488 -0.8754 -0.0554 -2.6321 -2.2351 -4.6717 -2.0547 -2.6199 -2.1109 -5.3903 -2.7717 -4.0594 0.5315 -0.1088 4.0014 -1.5225 0.4904 2.1957 -1.5965 -3.9895 2.3603 1.7342 2.7553 3.1193 -1.6136 1.4138 -2.8609 3.721 4.097 -0.3424 2.0594 -3.2196 2.4803 -2.9781 -3.4706 -3.8424 1.413 2.9288 -2.3861 -3.4002 -2.3087 -2.8086 0.4569 1.3826 -0.5294 0.3963 -0.5596 2.1341 3.6677 2.3611 2.2098 0.1856 -1.6196 -3.7285 -2.7455 4.5714 4.0762 2.9826 5.042 4.3177 3.673 1.0117 2.9488 3.4135 2.7134 -4.1938 -0.8061 -2.4326 -4.4167 -1.9884 -3.7888 -1.8547 -2.7376 0.4679 2.1211 1.4712 2.8296 -1.2724 0.383 -1.3933 -1.5612 2.3146 -2.471 3.2774 0.5582 -0.4639 3.028 -1.9605 -3.55 0.2518 -0.3806 0.4854 1.6991 -0.7083 1.547 1.8134 -0.2187 1.5832 -1.1988 0.1036 -0.3677 -0.6232 -1.915 -0.7454 0.6043 -2.442 -0.3049 -2.9085 -1.2885 -2.5696 0.213 1.894 1.1113 2.7924 2.4011 1.177 -0.6263 -1.3404 0.7017 -0.0506 0.9552 2.0016 2.0843 1.6531 2.3986 2.4318 -0.4437 0.4044 -1.162 -1.512 0.215 0.1756 -1.0293 -0.5954 3.0982 3.1534 -2.7739 0.6873 -3.9062 -1.0506 -3.3182 -0.7903 2.2107 -3.5128 -4.4493 0.8 3.7939 4.1203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B20000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.6058 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.215 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17605004606603533018 10815517 723 17832708250810527596 11115154 58 16691031541546598375 12156800 1 16986579008445192634 12788726 201 17554595571534822270 14020679 6 16971400937903861809 14363568 33 18198083416261533974 15274700 242 17753052976048879676 15324884 4 17836627648806578026 20600515 1 16887221262708283516 255183 313 18120933077949084280 35225 105 17773298222988397739 469060 322 17681537462095457809 563151 248 18196661898541415232 57527452 28 17977951503551039417 6287921 2 17702669822421426463 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 671.9 7.8 6.71 3.56 0.45 3.1 -0.06 -6.75 5.95 -5.48 -4.39 2.47 0.21 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1416.884 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377.2 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 45 22 149 49 128 119 156 111 6 154 85 101 159 103 39 55 160 88 81 92 127 35 43 144 143 10 110 24 84 33 48 20 3 98 155 42 4 66 41 77 68 124 107 82 62 125 83 11 79 38 28 147 113 94 78 54 14 31 133 134 148 121 53 72 142 108 58 141 16 2 114 104 23 138 36 46 132 140 86 97 87 9 30 118 150 69 12 106 34 153 152 19 57 74 146 116 129 139 123 75 136 145 26 89 50 18 21 61 105 5 52 70 122 93 131 96 8 80 56 63 71 95 99 91 151 130 117 17 59 67 40 64 115 112 76 7 137 37 157 135 13 29 73 51 158 65 47 27 90 60 120 109 32 126 100 25 15 102 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.36 13 0.33 14 0.57 15 0.18 18 0.57 19 0.36 2 -0.57 20 -0.18 21 0.14 23 -0.15 24 -0.3 25 -0.14 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.53 40 0.37 5 -0.73 51 0.37 54 0.15 55 0.36 56 0.36 57 0.27 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.45 7 -0.99 8 0.03 9 -0.8 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 12 16 17 hydrophobe 5 8 20 22 23 24 rings 6 22 23 27 28 29 30 rings 6 25 31 32 33 34 35 rings 35 3 3 0 0 0 0 0 1 24