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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 -6.086 4.1126 2.7774 8.3273 0.0772 -2.0126 -1.9645 -4.0676 -3.9041 6.2992 6.3731 6.9263 7.8003 8.3351 4.8588 9.6717 2.7766 2.1152 2.0831 0.7277 0.0707 0.761 -1.2829 -1.2334 2.0218 -3.3709 -5.4244 -5.7464 -6.4372 -7.0811 -3.0604 -4.6845 -7.7719 -8.0938 -3.8933 6.8776 6.0236 5.7132 6.3117 6.9721 8.4425 7.7829 8.7101 9.0038 4.832 4.473 9.6586 10.3839 10.0462 2.5758 0.2152 -1.463 -1.752 1.6414 1.2308 2.7083 -3.5119 -7.35 -2.238 -2.6463 -5.1104 -4.0529 -4.0616 -8.5733 -9.133 -4.7245 -4.3183 -3.2821 0.5109 -0.7 1.7232 0.8851 -2.7368 0.8095 -1.4671 -0.2056 2.1722 -1.1562 0.1644 -0.9793 0.7149 -0.3904 -1.6491 1.4601 -0.5886 0.6238 -1.7091 -1.6486 -0.4185 0.7127 -0.3971 -2.5871 2.9259 0.9867 -0.4143 -0.9194 -0.1176 -1.1279 3.3361 -1.2462 -0.3261 -0.8313 4.5909 -1.9117 0.0147 0.9162 -0.3175 -1.9465 0.0455 1.6833 -0.2334 -1.1141 -2.6147 -1.7787 2.4351 0.8129 1.6337 -2.6738 1.6374 1.6316 -3.4674 3.2756 2.8245 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12107698 1 18260832600687997617 13383668 251 17916287502108612624 13540713 4 17983304725130065079 13560911 43 18410572885645664017 13811026 1 18260829267967598386 13914758 101 13686304569485000522 14118638 360 18410575042214559482 14150022 121 18272097046471794529 14251764 18 17418092122406763802 14849402 71 17989488562717810160 15131766 46 12965686921179620346 15183329 4 18273210907278525908 15461852 350 14908179785053003215 17686467 74 17967532384900204245 18608769 82 18411982493975533559 19611394 137 18041852843019712153 21792961 116 18410293567586378662 22311459 1 18343300370802072694 24771750 20 18195813097251125284 249057 25 17240780457748041908 249057 3 18130786806551088326 3178227 256 18411706495076655890 335352 9 18201432614399659894 3418910 222 18187660097501935972 350125 39 18413387631381098693 4073 2 18190462662857285795 4149490 64 15937277619424738641 5758199 1 17632298964587135215 70634741 139 17676486130000618133 9962374 69 18270671086631027143 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.53 27.18 3.11 1.51 31.39 3.64 0.24 0.65 4.65 -2.45 -0.21 -2.17 -0.46 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1439.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 5 75 19 120 60 54 131 74 41 104 98 25 85 110 137 94 47 95 6 58 97 80 34 92 115 46 127 48 77 122 45 43 99 121 125 39 126 67 21 26 14 113 132 118 79 130 52 87 119 91 15 64 102 109 73 111 62 133 116 71 42 35 123 93 57 81 51 16 38 40 33 76 114 112 128 90 50 13 107 37 10 20 124 66 53 129 101 70 9 32 12 63 134 11 29 78 89 96 27 31 135 84 86 117 82 68 83 59 106 17 56 61 49 28 105 24 44 7 100 23 136 69 108 8 4 30 36 72 55 22 103 65 18 88 3 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 13 0.27 14 0.27 15 0.28 16 0.27 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.31 22 -0.15 23 0.41 24 0.47 25 0.28 26 0.55 27 0.1 28 -0.14 29 0.18 3 -0.36 30 -0.15 31 0.25 32 0.14 33 -0.15 34 -0.15 4 -0.81 5 -0.62 50 0.15 51 0.15 52 0.4 53 0.15 57 0.4 58 0.15 6 -0.55 64 0.15 65 0.15 7 -0.62 8 -0.55 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 8 donor 3 5 7 24 cation 4 6 8 9 26 cation 6 17 18 19 20 21 22 rings 6 27 28 29 30 33 34 rings 6 4 10 11 12 13 14 rings 6 5 7 20 21 23 24 rings 35 0 0 0 0 0 0 0 1 7