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-2.8282 -2.1754 -1.6357 -3.3445 -2.0103 0.388 2.628 2.4808 3.6085 2.74 1.4795 1.6799 -1.6631 2.0327 -2.4842 1.1362 -1.1163 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399DA5600000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18196076953553900328 105312 117 18130797762764695034 10577160 103 14261050096818787314 10577160 183 17846223207837790078 10674148 151 12966855576815584627 11578080 2 17902554490219577174 1200032 147 17343239432778654809 12035759 4 16056046714331958711 12373685 5 16056608600320056702 12422481 6 17335306382842539338 12633257 1 17168437042115566900 12788726 201 18267006435819649487 13994607 96 18335419097371274821 14081887 123 13407064843609195821 14251740 79 14692582000164746225 14251757 17 15769481093210221965 14675019 173 17553756657982025319 14713325 29 18271525398623931927 15021287 119 18044919192092409066 15119646 57 18266752461623913516 15163728 17 18271536298918106511 15274700 242 16414655751740918210 17357779 13 13758070839895771902 21033648 29 16153709756658464641 21033650 10 17917703643479332802 21756936 100 18409450293121893720 23419403 2 17552969132319109759 23536364 44 15769773546329036879 3027735 51 11743576357090683133 3459 110 16225767453844218404 469060 322 17986398991216054431 484985 159 8357999739608943360 5104073 3 17096354211784023688 5283173 99 17275094072731190528 53917941 68 17489588978351870922 550186 7 18339096916379256897 57527293 21 14418428636913267621 57527295 17 15195275387905956333 7288768 16 18187655656816234569 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.38 10.8 3.36 2.8 14.25 0.25 -0.62 10.89 0.33 -2.95 -0.01 -1.97 -1.31 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1158.445 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 318.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 131 51 117 12 103 102 37 82 96 89 67 46 86 107 99 47 112 7 60 77 105 30 50 91 14 130 92 64 128 104 88 43 75 29 125 70 115 113 133 38 84 120 132 122 28 111 54 129 27 33 126 68 19 83 31 23 55 72 8 119 21 41 40 85 20 80 39 108 121 124 25 94 22 73 93 79 34 44 76 15 13 97 57 18 87 110 24 6 106 95 65 5 78 49 118 101 66 35 26 100 48 58 1 62 109 63 36 10 11 69 74 52 59 9 53 2 81 61 45 42 123 116 90 98 3 17 71 56 16 114 127 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.33 12 0.3 13 0.57 14 0.29 15 0.1 16 0.09 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.73 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 donor 6 15 16 17 19 21 22 rings 6 20 24 25 26 27 28 rings 6 6 7 8 9 10 11 rings 28 0 0 0 0 0 0 0 1 2