60167841 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 7 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 18 18 19 19 20 20 20 20 21 22 23 23 23 24 25 25 26 26 27 27 27 28 28 28 29 29 30 10 11 13 12 14 42 13 19 14 17 15 24 17 22 8 9 12 31 10 32 33 11 34 35 36 37 38 39 40 41 15 16 43 22 23 18 21 25 24 45 21 27 28 44 26 46 47 48 49 50 29 51 30 58 52 53 54 55 56 57 30 60 59 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.6889 0.6945 -5.1117 2.1936 -7.1652 4.0585 -1.0554 -1.9097 -1.97 -2.8826 -2.948 -0.1148 -4.9321 1.8286 -5.9407 2.518 3.3016 3.7213 -6.3361 2.3132 3.2598 3.6364 2.1133 -7.3448 4.6042 3.6813 0.9672 2.9186 5.0257 4.5643 -0.4648 -2.4772 -1.2666 -1.3881 -2.5381 -3.5238 -2.3321 -2.4036 -3.6188 0.5088 -0.697 0.306 -5.8196 2.0622 -6.4811 4.2511 1.1376 2.0696 2.8288 -8.3284 4.9739 1.0755 0.2658 0.5126 3.1105 3.8667 2.2377 3.3371 4.8926 5.7131 -0.1662 -2.8304 1.7201 -1.0339 -0.0111 -1.1808 -1.176 -0.4284 -1.8967 0.536 -0.9308 -2.1626 0.3865 -2.2739 -0.4638 -3.0198 -0.5554 0.7659 2.1729 1.784 1.8954 -2.4163 -4.386 1.3226 0.9059 3.165 2.4755 2.3216 2.1756 3.3052 -0.4337 -1.149 0.1307 -2.3905 -2.6802 0.9706 1.3577 -0.2356 -1.5129 -1.6599 -2.9175 -3.6701 -1.5397 0.7384 3.2444 -2.914 -4.3633 -5.0622 -4.8161 1.6872 0.0361 3.5594 2.2973 2.085 3.3989 1.8203 2.1428 4.0608 4.2937 2.2848 -0.367 -0.7249 -0.112 -0.5356 0.6954 0.9834 -1.022 -2.0509 -0.0269 -1.3745 0.6418 -1.7097 -0.0362 -0.1487 0.3604 0.7855 0.0618 -0.3263 0.2231 1.5015 0.3494 1.3236 1.208 0.6196 -1.3971 -0.0454 1.2216 2.8103 -1.792 -1.1162 -0.4684 -2.6544 -2.7409 0.7595 -0.5456 -2.1518 -0.8994 1.2933 1.284 -2.4589 -2.2522 -0.3118 0.4141 1.7077 0.1624 2.0669 1.7045 0.3478 1.9178 0.8887 -1.9352 1.1081 2.0441 0.3041 2.7641 3.0349 3.6497 0.4637 -1.4239 -2.6257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616A100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.3664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.888 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18114471145148805278 10483366 6 18129120961116171302 10674148 151 18201449099470949724 10675989 125 18343022224620689272 11828532 37 14404889324413028823 11966995 178 17775014466772879905 1200032 147 17749679609860838396 12655364 74 15369280039495901332 12788726 201 17775013349253403201 13785724 45 17908145373792742879 13878862 14 18193253257686434221 13944108 23 18198915716314912061 14114211 68 18189919611497942582 14251740 57 12757418428339486880 14251764 75 18337955717556618276 14347332 77 8935003655705952967 14537116 161 17418100901668485865 14705955 166 17531803524810045909 14844126 61 9259276581076476088 14849402 71 18260548901277092318 15001296 14 17632571699779841145 151778 21 18335132116172644254 15238133 3 18343577456643693730 16992727 255 18192444180723010676 19319366 153 18410291436981679182 20465049 17 18341625810587769966 21033648 29 18198622331430501248 21133410 62 18267602345446182827 21927370 108 17829319187076436282 22122407 14 18201166460246397793 22393880 68 18059293295884228180 23845131 108 18115307907214495154 3178227 256 18187643575384739594 3411729 13 18410016532919803335 376196 1 16339451592053458680 394071 54 16950571012348488981 4058900 60 18335718151253599722 513532 50 16988556935901593664 5252454 2 18338790225554463420 57527295 17 18054507178784990118 57724786 102 18407758136083726902 5951187 136 17131546232465622992 66674814 147 16968841274829202572 9849439 229 18195516219830139952 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 587.5 15.42 4.56 1.83 30.75 2.01 0.21 -11.12 1.14 -6.2 1.15 -1.78 -0.53 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1259.013 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 14 200 52 191 89 201 20 165 195 99 199 149 22 186 202 101 128 96 159 146 3 117 55 161 11 109 100 157 86 148 97 133 145 124 66 180 162 142 110 198 95 5 36 53 102 56 119 126 167 64 84 175 29 176 40 155 82 193 130 116 135 136 8 134 194 158 150 76 178 169 192 163 80 41 189 58 61 113 43 151 81 68 127 38 60 19 139 13 166 91 70 74 67 196 2 87 153 62 147 28 131 144 23 39 107 172 33 173 185 156 160 188 197 137 72 129 77 105 94 35 7 140 154 50 174 85 69 170 179 112 114 138 26 71 121 106 30 184 75 49 123 65 171 47 24 190 10 4 59 181 183 88 34 132 118 12 18 51 27 78 93 21 45 9 143 141 6 187 31 37 32 92 42 25 111 17 83 73 125 98 164 103 57 168 120 79 182 152 177 44 115 104 16 108 90 48 54 63 15 122 46 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.84 10 0.37 11 0.37 12 0.37 13 0.41 14 0.41 15 0.16 16 -0.14 17 0.62 19 0.16 2 -0.87 20 0.14 21 -0.14 22 0.16 23 0.14 24 0.16 25 -0.15 26 -0.15 29 -0.15 3 -0.62 30 -0.15 4 -0.62 42 0.4 43 0.15 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 donor 1 5 acceptor 3 1 3 13 cation 3 2 4 14 cation 3 20 27 28 hydrophobe 3 4 6 17 cation 6 1 7 8 9 10 11 rings 6 18 21 25 26 29 30 rings 6 3 5 13 15 19 24 rings 6 4 6 14 16 17 22 rings 30 0 0 0 0 0 0 0 1 3