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-2.1098 -1.98 -1.75 0.3896 1.9022 1.3355 1.9837 0.234 0.3246 0.061 1.596 1.2544 -0.3903 -0.3168 1.1811 -2.0479 -1.9154 -2.3746 1.0501 -0.3028 -0.5826 -1.3435 0.3538 -1.5876 -0.8766 -0.2248 -2.9052 -2.6744 -2.1704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CDE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.3751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18334862718554571905 10906281 52 18336557066331443963 11181472 205 17487620729007909433 11621639 307 17466799603087158796 12539745 222 8688281105489824414 12539765 74 18333734594224006547 12788726 201 17834961146141657702 13150687 139 18342750611183678894 13383668 262 15769760348242918005 13533116 47 17345461593413134155 13617811 41 18273497862365357809 14117953 113 18410017620105887036 14118638 360 17631732661345327017 14294032 229 18197225951689748962 15392192 104 18413672414542962995 15475509 35 10519981539363682869 15484559 13 18201440263857889190 15840311 113 17675926486897734101 17134984 74 14405185066991970156 17980427 23 17822575022546510015 20554085 129 18273210915272660432 20721686 124 18335420114984268194 20771845 171 18271247127729455199 21716022 299 16986605139633142838 27425 322 18040718095016464170 4073 2 18409450259775219987 4112364 45 16298681563250641063 4169191 19 18187363204468162901 439807 62 12031790271276119313 44880568 143 18118679921648452645 57359948 33 18266176133332434773 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 640.46 21.57 4.9 1.98 51.77 5.94 -0.95 -28.42 -3.41 -4.53 -4.18 -2.08 0.61 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1359.075 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.5 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 26 18 94 44 76 101 119 19 114 52 13 67 31 96 42 17 97 56 116 8 46 50 113 105 4 33 98 48 88 78 118 66 30 108 11 23 9 68 79 22 117 24 100 104 89 5 109 47 51 14 112 106 54 60 111 103 34 110 63 35 38 62 59 99 53 57 83 102 21 32 15 10 55 71 80 39 73 90 91 58 27 107 85 74 37 20 82 81 92 41 84 29 65 86 49 40 75 36 25 93 69 12 3 87 95 6 115 61 16 45 72 2 64 28 43 7 70 77 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.08 10 0.48 11 0.32 12 0.12 13 0.57 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.43 20 0.23 21 0.12 22 -0.15 23 -0.15 26 -0.15 27 -0.15 28 -0.11 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 0.78 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 5 -0.48 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 0.31 7 -0.42 8 -0.55 9 -0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 8 donor 3 14 24 25 hydrophobe 5 1 15 27 28 32 rings 5 6 7 9 16 20 rings 6 12 17 18 21 22 23 rings 6 16 20 26 29 30 31 rings 33 0 0 0 0 0 0 0 1 2