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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 5.1161 6.2492 -5.204 -0.9745 -6.8375 -7.3731 1.8377 1.8222 3.4286 -2.4961 -3.5854 -3.2756 -1.6658 -4.6065 -4.2708 -1.5017 -1.2003 -0.9043 -6.5395 0.1512 -0.3014 -0.0053 0.2961 1.3519 -8.7937 2.9104 2.8958 3.4929 3.4802 4.6142 4.5954 5.1633 4.5969 7.5331 -4.1364 -3.1706 -2.6173 -3.8473 -0.9582 -2.3081 -3.761 -4.777 -5.3631 -4.1319 -1.6274 -1.6299 -1.0833 0.447 -0.128 -0.0632 0.466 0.9972 -7.7969 -6.1405 -9.3707 -9.077 -9.0771 3.0489 5.0828 3.7931 2.9676 5.1537 3.5402 4.7209 8.2941 7.6652 7.6602 2.3414 1.0469 0.4396 -1.8965 1.2437 0.0362 -1.0919 -2.956 -3.1205 -0.6383 -0.5915 -0.7538 -1.926 0.532 0.3912 0.5414 1.1826 0.9668 0.5509 -2.823 2.249 2.0333 2.6744 -2.253 0.2025 -0.5775 -2.4132 -1.2212 0.6182 -0.6741 1.1687 0.5221 3.5445 0.651 -1.5437 -0.5079 -0.84 -1.694 -2.0152 -2.8153 1.3555 0.1911 0.4639 1.5135 -2.1561 0.8826 0.4865 -2.9993 -3.8011 2.7462 2.3605 3.5035 1.3885 1.7836 -0.2711 1.2599 -0.2833 1.1383 -1.1614 -2.5902 -3.9946 4.3869 3.6604 3.5498 1.1574 -0.4304 0.9443 0.9515 -1.2306 -0.3567 1.5423 -1.6981 0.3082 1.3277 -0.1994 -1.9101 0.0627 1.1764 -1.2815 0.2646 0.973 -1.4792 0.079 1.2805 -1.1074 -0.5458 1.5509 1.2957 -1.0924 0.1092 0.8435 0.0286 0.701 -0.8036 -0.403 1.1313 -1.0503 0.4929 -0.5992 0.3886 -0.7505 1.1701 2.1856 -2.1513 -1.2728 -0.5708 0.2179 -1.5795 -2.4312 1.7632 1.0841 2.2813 2.2293 -2.0618 2.5921 1.1403 2.2314 -2.0146 0.1211 -1.9933 -2.1988 0.829 0.0028 -0.9108 1.9854 -1.901 -2.6914 -2.1354 0.8079 0.6476 -0.699 -1.3505 -0.857 0.2964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04275AE400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.8991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.152 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335142003171951234 11112241 14 17700683227842023424 11578080 2 12830648188125325990 12107698 1 18129380402351522478 12788726 201 18337668616188743168 12838862 33 18334845143711978844 13402501 40 18409171043386310424 13533116 47 17918270935618225817 1361 2 18201999936540247511 13617811 41 18040155124010290789 14114211 68 17967544445574358074 14117953 113 18259708904452910092 14170010 4 18407759227817880921 14790565 3 18267019454239582977 14840074 17 18273213084637138637 14931854 50 18341902853158393268 15840311 113 18269846316089056817 18608769 82 18187368770492161835 21033648 29 17895754123182387010 23559900 14 18270115854676535712 24771750 20 17973738157492617661 34797466 226 18343582911458115367 3633792 109 18413389826589980609 394071 54 18410860962308783377 4093350 32 18130509643806114567 437795 51 18409169926557676419 46194498 28 18057328292876478014 465052 167 12391501027751640211 58260988 393 15213288704035992629 59755656 215 18410862040867301078 70251023 43 18055355738571745775 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 653.1 17.78 3.26 1.55 18.56 0.43 -0.1 -6.74 -5.21 -4.32 0.34 0.08 0.28 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 77 75 31 16 17 107 83 40 28 93 102 101 24 94 76 91 98 58 30 27 110 19 25 74 51 9 56 99 33 89 92 18 15 50 12 11 96 21 90 13 68 80 2 70 7 100 67 43 108 63 85 41 52 66 79 61 46 65 47 103 44 45 34 37 86 82 60 97 104 87 53 29 88 26 14 42 22 105 95 55 81 84 6 109 62 78 23 69 64 57 72 39 49 8 32 48 35 36 38 73 54 3 10 20 71 5 59 106 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.36 10 0.14 13 0.27 14 0.37 15 0.37 16 -0.14 17 -0.15 18 -0.15 19 0.55 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 0.25 26 0.31 27 0.41 29 -0.15 3 -0.79 30 -0.15 31 0.08 32 0.08 33 0.28 34 0.28 4 -0.9 45 0.36 46 0.15 47 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 58 0.15 59 0.15 6 -0.7 60 0.4 61 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 9 donor 3 7 8 24 cation 3 8 9 27 cation 4 3 5 6 19 cation 6 16 17 18 21 22 23 rings 6 26 28 29 30 31 32 rings 6 3 10 11 12 14 15 rings 6 7 8 24 26 27 28 rings 34 0 0 0 0 0 0 0 1 26