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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 1.8613 -4.3063 2.5315 -3.7153 -0.9677 -4.3831 0.6366 -2.9119 -3.2721 -1.4285 -1.8001 -5.1358 -5.9904 0.4046 -5.7509 1.0826 1.0944 2.4503 2.4621 3.1402 4.6025 -3.7407 -2.3687 4.8951 -1.4906 -0.1543 -1.9299 0.2742 -0.6201 2.8671 2.897 2.0045 3.7304 3.7883 4.6071 4.6362 -3.2339 -3.0448 -3.4083 -3.8497 -1.2641 -0.8686 -1.499 -1.6834 -5.3961 -5.3953 -5.8263 -7.0472 -6.0198 -6.3829 0.5603 0.6023 2.9663 2.9886 -3.895 5.0814 5.074 4.4685 5.9758 4.4755 -1.8363 -2.5833 -0.3139 0.1077 3.7257 3.834 5.2686 5.3249 -2.821 -2.5705 -4.5479 1.7566 2.5027 -0.6113 -3.6565 2.012 2.6317 1.7435 2.3849 1.9637 1.24 2.7447 -0.2671 3.4542 2.2771 3.6961 2.5189 3.2284 3.4876 -1.7553 -1.9754 4.7966 -2.6989 -2.9026 -1.4678 -2.426 -1.7023 -2.5801 -2.1294 -3.6837 -2.0101 -1.1064 -0.9891 -0.5371 1.3528 3.0471 3.6875 2.4575 0.673 2.0085 3.1248 1.3894 1.5462 3.0292 1.6475 1.4218 -0.6991 -0.7421 3.8397 1.7081 4.2542 2.1486 0.0132 2.6625 3.5071 5.6516 4.9504 4.7889 -3.0902 -0.931 -1.3326 -4.238 -2.3499 -0.7391 -0.5507 0.2504 2.0077 -0.7043 -1.7538 -0.5467 -0.3156 0.5338 -0.8417 -1.7487 0.5452 -1.4849 0.8855 -0.8259 0.2161 -0.1879 0.2185 -1.1792 0.9307 -1.0519 1.0579 0.0666 0.2025 0.0459 0.4746 0.9315 -0.3316 0.0529 1.6908 1.2999 2.1069 -0.5725 0.7487 -1.0499 -1.5224 1.1056 -1.1593 0.1555 -2.5641 -2.0911 0.2738 1.4588 -1.3063 -2.389 1.6377 1.3266 -1.8076 -0.8613 1.2196 -0.0154 -0.7518 0.9764 -2.051 1.7143 -1.8287 1.9336 1.1655 0.7429 -0.788 0.3962 1.0124 1.9431 -1.2875 2.3717 3.0837 -1.4885 -2.5556 2.1288 -1.9005 0.4446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0379A52E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.9868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17170680965455070841 10864689 126 18048313340809621741 11513181 2 18270401735983353887 12156800 1 15359628195745429742 12422481 6 18194383706280368848 13122387 1 18120092784597382460 13402501 40 18336546019142834106 1361 2 18340487751190804912 14659021 117 17116619494276882336 15001296 14 18409164377560592401 15264996 163 15957234059483513062 15968369 26 18047727348895110884 15975801 100 17386566826499630380 16067689 134 17404300699374550749 16067689 302 18339360890472570935 16112460 7 18340221738096834713 20642791 35 18408887338947195763 20764821 26 18337103561927667292 238918 7 17980767352904022884 3027735 51 18121781892108393537 338550 245 18188490297320684140 4112364 45 17697919949981227969 463206 1 17760368786453032964 5085150 59 18268983362421908480 5265222 85 17830465229578063045 5776283 40 18339378439228362324 6287921 2 18341606010725316019 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.05 10.85 7.15 1.67 7.82 1.57 -0.11 4.82 0.69 -7.06 0.91 -0.63 -0.77 1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1525.747 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 394.4 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 89 38 113 37 30 64 126 95 29 117 142 84 121 82 17 98 57 28 45 115 63 97 21 71 23 8 75 123 120 62 77 110 122 73 105 101 54 143 50 147 85 47 53 26 20 93 112 43 138 68 103 131 61 91 141 33 135 104 80 92 9 88 90 81 130 129 7 74 25 132 19 72 27 94 59 114 35 124 60 140 87 3 14 119 109 125 146 44 13 56 70 31 116 65 6 128 41 24 69 32 12 51 106 34 49 66 111 139 100 76 58 48 83 86 134 144 22 99 118 46 108 39 137 10 133 40 52 67 136 4 79 127 11 16 55 107 145 5 42 96 36 15 78 18 102 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.2 10 0.37 11 0.37 12 0.27 14 0.1 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.14 22 0.54 23 0.09 25 -0.15 26 0.12 27 -0.15 28 0.1 29 -0.15 3 -0.57 30 0.09 31 0.1 32 0.54 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.81 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 6 -0.73 61 0.15 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.55 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 14 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 33 34 35 36 rings 6 4 5 8 9 10 11 rings 7 1 7 26 28 30 31 32 rings 36 0 0 0 0 0 0 0 1 4