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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.2099 0.1359 4.2629 7.033 2.9148 -4.0638 5.1741 -4.2828 -5.5739 1.6622 -0.4092 1.0696 0.6515 0.5107 -1.7918 1.2161 -2.6848 4.1446 -5.2052 -6.153 6.5579 -7.5354 7.4608 7.0169 -7.9284 -8.4924 8.8227 8.379 9.2819 -9.2787 -9.8426 -10.2358 6.9738 1.8803 -0.5512 1.8192 0.2631 -0.2231 -0.007 1.3561 -1.7266 -2.2619 1.8093 1.8266 2.8898 -2.3078 -2.8309 0.5169 -5.2308 4.9053 6.386 -7.2075 -8.2094 9.5321 8.738 10.3424 -9.585 -10.5882 -11.2871 6.5758 6.3114 7.9755 -0.8973 -3.1108 1.1519 -0.8198 0.0356 -0.504 0.105 -0.6184 -0.3837 0.2855 0.301 1.6172 -0.8516 1.5113 0.5021 -2.2249 -0.7128 0.4972 -0.1938 -0.122 0.3699 0.1791 -0.0987 1.106 1.005 -0.352 0.169 1.3736 0.905 1.3 -0.0572 0.7689 -2.2363 0.3611 0.1542 2.4165 1.9099 -0.677 2.4375 1.406 0.6931 1.3923 -2.1823 -2.632 -0.4347 -1.6192 -0.9097 -3.9764 -0.0646 -0.4336 1.5039 1.4443 -1.0009 -0.1921 1.9467 1.1135 1.9452 -0.4712 0.9988 -2.6643 -2.5123 -2.6434 -0.6518 1.29 1.7569 -2.0406 0.2471 -0.1796 -0.1364 1.1403 1.3476 0.9264 -1.1292 0.4623 0.7089 -0.9549 -0.5121 1.0609 -0.7512 0.7239 -0.8528 0.137 -0.0116 -0.0554 -0.9659 1.0807 -1.1084 0.8091 -0.828 1.2185 0.2643 -1.297 0.6207 -0.4324 -1.8872 1.999 -2.2073 0.5022 1.1456 1.3473 -1.2288 -1.647 0.5647 -0.9491 1.9798 0.2484 -0.6525 -0.2657 -1.8187 1.5156 -1.926 -0.9558 1.862 -1.7935 1.6345 -1.5678 2.0686 0.3716 -2.1152 1.2933 -0.5788 -2.8113 -1.0607 -1.7164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341CDD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17312818273846504555 10580692 12 17489590056816053624 10670039 82 16056884607455155787 10674148 151 16877941663700829089 11409948 35 17774726346801391254 12089408 11 15574714699225889015 12098696 120 18408602565409240923 12144603 126 15647051564959546713 12522641 33 17917713504814331758 13008946 267 17129003165630601208 13617811 41 18040159500955946580 14150022 121 17385997327011922029 14251764 46 12540693721817183945 15183329 4 16128660760512269706 15301273 46 18410856555355391285 15510794 2 18342459261486563759 15773216 30 18261955120694001130 15840311 113 17846493785364710816 16120349 18 16845570928966314224 24771293 8 17313101926841074311 3092352 35 15791729711103901240 3178227 256 17894344497187610744 335507 130 14345789453127778890 4149490 64 7925328750694986509 4325135 7 15357696396458949676 6081469 158 17846779594379771017 67123 10 14117799124032919569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 37.59 1.7 1.51 27.2 1 -0.16 -9.15 -5.08 -2.05 0.2 -1.15 0.3 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1340.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 26 115 86 112 87 107 8 92 99 127 106 60 54 93 41 126 90 128 34 32 101 91 18 46 121 13 9 94 22 2 110 47 73 57 76 36 71 89 48 77 37 45 17 111 120 79 5 56 118 38 102 85 25 75 125 109 23 100 39 129 116 35 52 4 44 49 84 103 114 63 15 53 113 64 29 66 104 62 88 123 70 117 50 20 82 51 30 14 19 59 108 42 69 98 58 78 105 74 12 124 28 65 68 81 21 67 6 122 40 80 119 7 3 16 72 61 24 33 96 11 43 83 95 55 97 31 10 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 33 3 3 0 0 0 0 0 1 3