PC-Compounds ::= { { id { id cid 56237666 }, atoms { aid { 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 }, element { s, s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 8, 15, 23, 24, 16, 10, 10, 11, 12, 13, 14, 16, 25, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 18, 37, 38, 17, 21, 22, 39, 40, 41, 20, 27, 28, 42, 23, 43, 44, 25, 45, 26, 46, 47, 48, 25, 26, 49, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -54057, 10, -4 }, { 44822, 10, -4 }, { -67302, 10, -4 }, { -50675, 10, -4 }, { -15564, 10, -4 }, { 32095, 10, -4 }, { 37439, 10, -4 }, { -42595, 10, -4 }, { -22312, 10, -4 }, { 31242, 10, -4 }, { -28276, 10, -4 }, { -45427, 10, -4 }, { -19318, 10, -4 }, { -36327, 10, -4 }, { -49891, 10, -4 }, { -13019, 10, -4 }, { 1048, 10, -4 }, { -58655, 10, -4 }, { 55458, 10, -4 }, { 56454, 10, -4 }, { 9557, 10, -4 }, { 5904, 10, -4 }, { 42826, 10, -4 }, { 27778, 10, -4 }, { 22922, 10, -4 }, { 19269, 10, -4 }, { 69187, 10, -4 }, { 47417, 10, -4 }, { -25788, 10, -4 }, { -26398, 10, -4 }, { -55827, 10, -4 }, { -43676, 10, -4 }, { -21127, 10, -4 }, { -8846, 10, -4 }, { -38019, 10, -4 }, { -38498, 10, -4 }, { -51125, 10, -4 }, { -39522, 10, -4 }, { -55915, 10, -4 }, { -69216, 10, -4 }, { -57617, 10, -4 }, { 50165, 10, -4 }, { 61903, 10, -4 }, { 62478, 10, -4 }, { 5712, 10, -4 }, { -64, 10, -3 }, { 3679, 10, -3 }, { 37446, 10, -4 }, { 22798, 10, -4 }, { 74893, 10, -4 }, { 68197, 10, -4 }, { 75002, 10, -4 }, { 51439, 10, -4 }, { 36871, 10, -4 }, { 47681, 10, -4 } }, y { { -15933, 10, -4 }, { 4526, 10, -4 }, { -10311, 10, -4 }, { -24771, 10, -4 }, { 30959, 10, -4 }, { 2187, 10, -3 }, { 36939, 10, -4 }, { -3207, 10, -4 }, { 15319, 10, -4 }, { 26627, 10, -4 }, { -751, 10, -3 }, { 7532, 10, -4 }, { 4541, 10, -4 }, { 19483, 10, -4 }, { -24122, 10, -4 }, { 21931, 10, -4 }, { 1782, 10, -3 }, { -36219, 10, -4 }, { -34794, 10, -4 }, { -19829, 10, -4 }, { 23977, 10, -4 }, { 776, 10, -3 }, { -13001, 10, -4 }, { 1001, 10, -3 }, { 20071, 10, -4 }, { 3854, 10, -4 }, { -41354, 10, -4 }, { -42165, 10, -4 }, { -11618, 10, -4 }, { -15108, 10, -4 }, { 10839, 10, -4 }, { 3765, 10, -4 }, { 8543, 10, -4 }, { 1486, 10, -4 }, { 27219, 10, -4 }, { 23887, 10, -4 }, { -17096, 10, -4 }, { -27495, 10, -4 }, { -41147, 10, -4 }, { -33395, 10, -4 }, { -43509, 10, -4 }, { -35793, 10, -4 }, { -18745, 10, -4 }, { -14839, 10, -4 }, { 31818, 10, -4 }, { 2916, 10, -4 }, { -17678, 10, -4 }, { -1384, 10, -3 }, { -3917, 10, -4 }, { -40874, 10, -4 }, { -51879, 10, -4 }, { -36303, 10, -4 }, { -40301, 10, -4 }, { -39263, 10, -4 }, { -52982, 10, -4 } }, z { { 7182, 10, -4 }, { -5537, 10, -4 }, { 5747, 10, -4 }, { 18115, 10, -4 }, { -16574, 10, -4 }, { 23344, 10, -4 }, { 8302, 10, -4 }, { 6651, 10, -4 }, { -57, 10, -3 }, { 11788, 10, -4 }, { 6291, 10, -4 }, { -3361, 10, -4 }, { 8939, 10, -4 }, { -717, 10, -4 }, { -7995, 10, -4 }, { -8617, 10, -4 }, { -7743, 10, -4 }, { -10355, 10, -4 }, { 3234, 10, -4 }, { -327, 10, -4 }, { 1436, 10, -4 }, { -16096, 10, -4 }, { -1342, 10, -4 }, { -6087, 10, -4 }, { 2265, 10, -4 }, { -15269, 10, -4 }, { 4801, 10, -4 }, { -7506, 10, -4 }, { -3546, 10, -4 }, { 13939, 10, -4 }, { -2565, 10, -4 }, { -13493, 10, -4 }, { 18989, 10, -4 }, { 8475, 10, -4 }, { -8272, 10, -4 }, { 9089, 10, -4 }, { -16264, 10, -4 }, { -7486, 10, -4 }, { -19735, 10, -4 }, { -1096, 10, -3 }, { -2254, 10, -4 }, { 12795, 10, -4 }, { -9801, 10, -4 }, { 7378, 10, -4 }, { 793, 10, -3 }, { -23298, 10, -4 }, { -9147, 10, -4 }, { 8159, 10, -4 }, { -22001, 10, -4 }, { -4535, 10, -4 }, { 7656, 10, -4 }, { 12584, 10, -4 }, { -17522, 10, -4 }, { -7397, 10, -4 }, { -5768, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A1E6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 653913, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50867, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10571361 74 18057033838640928927", "117089 54 18124604072491578718", "11796584 16 17899410892735096836", "11963148 33 18125434460835000062", "12107183 9 18199483068952502529", "12633257 1 17203333342163202933", "13533116 47 18410014372488151018", "13782708 43 18411419513904002452", "13885169 86 10159699097034921119", "13911852 28 18409450279973202246", "13955234 65 18199747110926321608", "14251764 30 18338795594749386474", "14341114 328 15912501232731053133", "14950920 106 17846503642704343625", "15019793 15 18339921648674269094", "15183329 4 15647598073920349853", "15475509 35 18413671327277836016", "17492 89 18411697707663030953", "18393751 57 17622986303332997488", "19315092 285 18060142088791150818", "21130935 74 18339087107375683715", "23559900 14 18260265214002269796", "23569943 247 18335425630397243995", "312425 54 18059021691406989473", "316301 35 18410295826084723934", "32027 91 18339635651058961599", "376196 1 9439103344393083028", "50009960 94 18188470412260745290", "5104073 3 17988931071789342569", "5718773 13 18408323263554451023", "613672 6 17897159346166213713", "7808743 9 10519695657861335429", "7970288 3 18265054824424066183", "8863177 126 18411135814704035790", "9980921 52 17986650732076621183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53964, 10, -2 }, { 1697, 10, -2 }, { 56, 10, -1 }, { 143, 10, -2 }, { 112, 10, -2 }, { 357, 10, -2 }, { 18, 10, -2 }, { 2364, 10, -2 }, { 266, 10, -2 }, { -551, 10, -2 }, { 14, 10, -2 }, { 17, 10, -2 }, { -41, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1073564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3229, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 138, 52, 16, 117, 56, 113, 108, 128, 60, 130, 81, 30, 109, 57, 98, 93, 21, 101, 89, 63, 107, 36, 125, 105, 91, 67, 80, 84, 116, 95, 102, 99, 25, 65, 50, 48, 131, 92, 94, 120, 54, 104, 46, 27, 134, 31, 115, 118, 68, 72, 41, 61, 124, 34, 135, 47, 121, 139, 87, 74, 24, 133, 137, 140, 112, 122, 18, 129, 136, 14, 73, 123, 90, 44, 29, 111, 13, 28, 78, 22, 64, 141, 23, 35, 38, 119, 88, 66, 114, 43, 20, 126, 10, 62, 3, 39, 12, 79, 40, 49, 97, 127, 8, 70, 53, 75, 132, 58, 7, 85, 76, 51, 96, 45, 4, 103, 11, 106, 5, 2, 110, 86, 82, 59, 71, 6, 26, 33, 9, 77, 37, 55, 19, 15, 69, 32, 42, 83, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 1.33", "10 0.91", "11 0.36", "12 0.36", "13 0.3", "14 0.3", "15 0.11", "16 0.54", "17 0.09", "2 -0.33", "21 -0.15", "22 -0.15", "23 0.23", "24 0.1", "25 0.13", "26 -0.15", "3 -0.65", "4 -0.65", "45 0.15", "46 0.15", "49 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 19 27 28 hydrophobe", "4 2 19 20 23 hydrophobe", "6 17 21 22 24 25 26 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }