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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 14 43 1 1 10 1 12 9 44 2 1 13 6 24 23 49 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 0.6622 4.0598 5.9614 -4.6237 -6.8842 3.3771 -2.0117 2.4892 1.4624 0.2163 2.4135 -0.6759 4.3806 1.058 2.4578 3.3544 1.496 -0.3012 1.1831 0.9121 0.347 1.5527 5.7894 4.1645 -2.786 -2.7115 3.4618 1.7427 -0.1017 0.1168 1.2328 -3.9102 1.4924 -0.4341 0.6838 0.2245 -3.6349 -5.229 -4.6984 -6.2879 -5.9891 -6.0123 2.0021 -0.3088 1.7938 3.0214 -0.7479 -0.2117 4.2612 0.5483 1.9417 0.4016 -0.6852 -1.1442 6.529 6.0177 4.5117 3.112 4.7303 -2.175 -3.1686 -2.8516 -3.69 -2.1475 2.9795 4.3275 3.8081 2.385 -0.6254 -0.5132 1.7378 1.9323 -1.2154 0.4919 -0.0493 6.8724 -2.6295 -5.4396 -7.3061 -6.1149 -6.3257 1.5171 -0.1222 1.227 -1.8642 -1.0508 1.2045 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-1.7366 -1.3521 0.6611 1.4614 2.0755 -3.2897 -2.0994 -2.931 2.6695 0.8226 3.853 -3.5707 5.0303 -1.0402 5.6199 -3.2102 -1.8657 -0.701 -0.668 -0.2876 0.9017 -0.8589 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.1083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 17489594419869557465 12156800 1 17624380436926185792 13383661 66 17773342134465494855 13726171 33 18337393751757577153 14068700 686 18411132528643793309 15001296 14 18337674114353413101 150020 26 17773030853069773423 15131766 46 14564525326554862724 15297060 5 18131356327809916355 16114785 44 14682677904328275489 17909252 39 18198917928127325365 19319366 153 17823402963302333363 20764821 26 16099367215095206717 21133410 90 16914268552528722786 22121540 332 16768703138970777202 23559900 14 18053376605378573159 25222932 49 17967808393063847427 3493558 16 15507739283838570055 57527452 28 17703241709663071484 6823239 73 18269554940637371631 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 11.42 5.71 3.49 16.52 2.03 4.35 -4.45 -3.56 -0.2 -3.26 -3.47 2.41 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1791.785 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 446.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 54 6 12 26 43 41 51 49 17 20 24 19 10 15 16 8 9 30 48 38 11 45 36 3 23 4 18 42 33 47 14 50 31 21 13 5 53 27 55 35 52 2 34 44 28 7 46 22 29 40 32 25 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1