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58 59 60 61 62 -2.6095 -4.8898 -2.635 -3.8312 -0.3466 -2.5412 2.7544 3.174 -1.9133 0.7172 4.3005 3.8687 4.6213 -0.7307 0.1829 -0.091 -1.404 -1.9515 2.0985 -1.3368 3.076 -2.7358 3.3361 4.9476 4.7688 3.3053 -4.1055 -2.0937 1.9698 2.7274 -4.833 -2.8211 -0.7883 -4.1908 -0.124 -0.2867 1.0101 0.4698 -0.2644 -1.8839 -1.2425 -0.9372 -2.399 2.1928 2.4232 2.9361 4.5531 6.0116 5.2148 5.3162 2.7234 -4.6185 -1.0274 1.8706 0.9777 2.1167 3.611 -5.8994 -2.3212 0.0951 -1.3832 -1.3659 2.8111 -4.3028 3.6244 2.6196 0.5246 0.7322 -2.6674 -3.4413 1.2856 2.8169 0.4074 1.9759 0.8995 1.1316 2.3467 3.9195 3.4864 0.2571 3.2828 0.7786 2.1447 -0.9597 1.1527 -0.7749 -1.9666 -2.3302 -1.0238 -2.0252 -3.8312 -4.5197 -2.1533 -3.1546 0.1718 -3.2186 0.2749 3.1596 2.0304 4.4061 4.6972 4.3643 2.7671 -0.0238 0.6708 3.9437 3.8725 0.9238 -0.9874 -0.5354 -1.7701 -2.8214 -1.5051 -0.2012 -1.9898 -4.4371 -3.5087 -5.2188 -5.0408 -2.2035 -3.9843 -0.0053 -0.7459 0.9915 -0.5886 0.1784 0.6115 -1.3495 2.8534 2.1624 -1.2422 0.9347 -0.2607 -0.5211 -0.5566 0.8508 0.6509 0.629 0.7688 -1.0728 -1.7096 -1.3356 -0.3412 1.9512 -0.2504 -0.9318 -1.1622 -1.0655 -0.1242 0.0375 -1.1878 -0.3006 -0.9889 0.1131 -0.8129 0.0742 4.1682 -0.182 0.3107 1.337 1.4195 -1.8822 -0.3177 -2.1587 -2.5185 -1.6467 -2.2477 0.5306 -1.2096 -2.1399 -2.0649 -1.1729 0.8584 -0.5412 0.4615 -1.6783 -0.096 -1.8927 -0.656 0.6895 -0.2711 -1.0118 0.5653 4.7874 4.1338 4.6059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F35A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.4136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17026858225365078573 12156800 1 15666964570889061732 12422481 6 18199490881771839265 13383661 66 17914360076017297046 1361 2 17832145291781277446 15320467 1 18265612272170999102 17909252 39 18193551405330892833 19930381 70 18263639748114992455 20764821 26 18262807242251863142 20775438 99 17907257071460144463 20775530 9 18272649090869540174 3027735 51 18411703218084868843 3383291 50 17689711965880858578 345986 75 17345489252057956579 4394409 98 16889168514479621975 4403749 210 18194371534617670048 463206 1 18267021653120160348 469060 322 18336838592420480760 5309563 4 18338237201107329055 66674814 147 18050282871309833010 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 636.16 9.7 6.68 2.17 3.78 2.69 -2.98 7.42 2.63 -1.06 1.73 -1.05 -0.75 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1324.095 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 364.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 21 135 141 108 101 153 140 35 89 125 49 120 127 38 61 169 164 136 45 31 126 151 167 176 122 134 14 56 59 96 104 67 57 118 105 109 51 171 27 54 100 139 80 33 58 147 155 113 150 148 129 178 130 131 26 50 76 25 88 128 133 39 94 162 72 95 69 63 90 66 9 7 52 42 174 123 102 81 79 11 111 116 37 74 132 107 8 46 23 117 19 173 75 44 149 98 20 92 73 166 103 87 161 170 28 84 99 13 6 97 154 121 16 82 78 145 83 143 168 119 24 124 17 64 48 158 152 142 110 77 177 114 47 160 18 172 5 34 70 115 146 112 144 159 41 12 36 55 15 29 106 40 2 157 60 85 32 175 91 86 163 4 68 93 30 53 3 71 138 10 65 165 22 156 137 43 62 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.33 10 -0.81 11 0.31 12 -0.23 13 -0.42 14 0.42 15 0.27 16 0.27 17 0.11 18 0.5 19 0.45 2 -0.19 20 0.66 21 0.05 22 -0.14 23 -0.3 24 0.26 26 0.56 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 31 -0.15 32 -0.15 33 0.28 34 0.19 4 -0.65 46 0.15 5 -0.43 52 0.15 53 0.15 58 0.15 59 0.15 6 -0.57 7 -0.56 8 -0.56 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 cation 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 12 13 21 23 rings 5 7 8 26 29 30 rings 6 22 27 28 31 32 34 rings 7 1 9 10 14 15 16 17 rings 34 1 0 1 0 0 0 0 1 1