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-1.9257 -3.7358 -2.4966 -2.4312 -3.6815 -2.4285 -2.1459 0.149 3.273 -0.8274 0.9216 -0.7617 -1.8173 -0.4277 0.2807 1.3543 0.422 -1.3191 4.1346 3.0837 0.2345 1.3767 0.309 -0.8272 -4.0015 -2.5884 -3.5668 -3.5366 -2.5105 -3.9807 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E21A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 157.0876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.98 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18129924703599259169 10985338 1 17678168296269927779 11017883 126 17331120490994820361 11991303 11 18337128803635276834 12788726 201 18339928237818551498 1361 2 18336828567840575289 13636023 20 18197209248857418232 13782708 43 13757778270892610932 14092694 8 17754727235404345321 15406563 228 18261392303894524444 15484559 13 18126009265272184766 15775530 1 17483942049824793913 15950262 2 16299492887300339685 15968369 26 17624383756725857449 16067689 391 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41 10 43 67 53 36 54 77 32 25 7 23 76 17 63 50 11 20 35 40 62 14 70 4 74 48 38 19 59 49 71 29 21 60 58 28 8 15 51 9 68 42 18 24 3 26 6 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 0.37 10 -0.66 11 0.41 12 -0.14 13 0.41 14 -0.14 16 0.19 17 0.31 18 -0.15 19 0.28 2 -0.5 20 0.4 25 0.54 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.68 31 0.28 32 0.28 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.09 39 -0.15 4 -0.56 40 -0.15 41 0.54 42 0.3 43 0.3 49 0.15 5 -0.57 6 -0.57 61 0.15 62 0.15 67 0.4 7 -0.6 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.62 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 16 21 22 23 hydrophobe 5 7 11 12 13 14 rings 6 24 26 27 30 33 34 rings 6 35 36 37 38 39 40 rings 6 4 9 28 29 31 32 rings 6 8 12 14 17 18 20 rings 43 2 2 0 0 0 0 0 1 1