PC-Compounds ::= { { id { id cid 60392808 }, 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 }, element { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 13, 17, 20, 17, 18, 22, 26, 21, 13, 18, 29, 19, 21, 40, 10, 11, 12, 13, 17, 15, 27, 28, 16, 18, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 23, 41, 42, 22, 24, 43, 44, 45, 25, 46, 26, 47, 48 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, 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, double, 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 }, conformers { { x { { -27108, 10, -4 }, { -3637, 10, -4 }, { -12372, 10, -4 }, { -6479, 10, -4 }, { 24224, 10, -4 }, { 39948, 10, -4 }, { -3459, 10, -4 }, { 25626, 10, -4 }, { -32934, 10, -4 }, { -19911, 10, -4 }, { -40195, 10, -4 }, { -38017, 10, -4 }, { -15537, 10, -4 }, { 14071, 10, -4 }, { -46178, 10, -4 }, { -51086, 10, -4 }, { -11937, 10, -4 }, { 162, 10, -4 }, { 25286, 10, -4 }, { 4809, 10, -4 }, { 33046, 10, -4 }, { 32132, 10, -4 }, { 13094, 10, -4 }, { 38001, 10, -4 }, { 33402, 10, -4 }, { 25052, 10, -4 }, { -33631, 10, -4 }, { -48341, 10, -4 }, { 3186, 10, -4 }, { 14289, 10, -4 }, { 15621, 10, -4 }, { -53202, 10, -4 }, { -51599, 10, -4 }, { -3844, 10, -3 }, { -51509, 10, -4 }, { -53043, 10, -4 }, { -5925, 10, -3 }, { 23854, 10, -4 }, { 3493, 10, -3 }, { 20078, 10, -4 }, { 11388, 10, -4 }, { -1388, 10, -4 }, { 19716, 10, -4 }, { 19155, 10, -4 }, { 6623, 10, -4 }, { 44743, 10, -4 }, { 35858, 10, -4 }, { 19239, 10, -4 } }, y { { 19668, 10, -4 }, { -9845, 10, -4 }, { -26276, 10, -4 }, { 37904, 10, -4 }, { -8097, 10, -4 }, { 6783, 10, -4 }, { 15303, 10, -4 }, { 16192, 10, -4 }, { -5258, 10, -4 }, { -3748, 10, -4 }, { -18181, 10, -4 }, { 6694, 10, -4 }, { 9304, 10, -4 }, { 30912, 10, -4 }, { -22391, 10, -4 }, { 9391, 10, -4 }, { -1436, 10, -3 }, { 28714, 10, -4 }, { 29386, 10, -4 }, { -19477, 10, -4 }, { 5819, 10, -4 }, { -7283, 10, -4 }, { -12515, 10, -4 }, { -19439, 10, -4 }, { -28291, 10, -4 }, { -20912, 10, -4 }, { -261, 10, -2 }, { -17577, 10, -4 }, { 8802, 10, -4 }, { 4105, 10, -3 }, { 24071, 10, -4 }, { -14844, 10, -4 }, { -31837, 10, -4 }, { -23796, 10, -4 }, { 4705, 10, -4 }, { 20087, 10, -4 }, { 5319, 10, -4 }, { 36396, 10, -4 }, { 31576, 10, -4 }, { 14424, 10, -4 }, { -24051, 10, -4 }, { -27235, 10, -4 }, { -19588, 10, -4 }, { -4566, 10, -4 }, { -776, 10, -3 }, { -21692, 10, -4 }, { -38743, 10, -4 }, { -23187, 10, -4 } }, z { { 6768, 10, -4 }, { -16564, 10, -4 }, { -3014, 10, -4 }, { 893, 10, -4 }, { 18706, 10, -4 }, { -9373, 10, -4 }, { -4729, 10, -4 }, { 6262, 10, -4 }, { 4603, 10, -4 }, { -974, 10, -4 }, { 5392, 10, -4 }, { 919, 10, -3 }, { -438, 10, -4 }, { -963, 10, -3 }, { -8038, 10, -4 }, { 15597, 10, -4 }, { -6605, 10, -4 }, { -3784, 10, -4 }, { 552, 10, -4 }, { -22956, 10, -4 }, { 741, 10, -4 }, { 7683, 10, -4 }, { -33542, 10, -4 }, { 5038, 10, -4 }, { 15078, 10, -4 }, { 23144, 10, -4 }, { 9155, 10, -4 }, { 12713, 10, -4 }, { -8857, 10, -4 }, { -13804, 10, -4 }, { -18067, 10, -4 }, { -11738, 10, -4 }, { -6945, 10, -4 }, { -15651, 10, -4 }, { 25486, 10, -4 }, { 16907, 10, -4 }, { 9536, 10, -4 }, { 8844, 10, -4 }, { -4151, 10, -4 }, { 14589, 10, -4 }, { -1549, 10, -3 }, { -27582, 10, -4 }, { -38609, 10, -4 }, { -29071, 10, -4 }, { -40987, 10, -4 }, { -3103, 10, -4 }, { 16281, 10, -4 }, { 3196, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399856800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 354045, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 { "11578080 2 17458613506545812909", "12553582 1 18335412453104490152", "12633257 1 18339923688877855435", "13583140 156 18115302422994386623", "13726171 33 17981631290108399188", "13965767 371 18059844074396256968", "15403338 16 17968653801161422091", "16110190 28 18341044134761495874", "17349148 13 18131062762747966511", "19930381 70 18260540143200596379", "20775530 9 17750509581724372314", "23559900 14 17845111609301351989", "23598288 3 18120914145616412418", "35225 105 16885239976808528358", "484985 159 16670178792672507914", "56633871 153 18195805172403052219", "6786 2 14789368413928263884", "6823239 73 17915483630454673398", "7097593 13 18335982068535892457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49961, 10, -2 }, { 846, 10, -2 }, { 417, 10, -2 }, { 212, 10, -2 }, { 437, 10, -2 }, { 239, 10, -2 }, { 122, 10, -2 }, { -306, 10, -2 }, { -38, 10, -1 }, { -125, 10, -2 }, { 16, 10, -2 }, { -139, 10, -2 }, { -168, 10, -2 }, { -199, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1027016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 97, 34, 98, 86, 24, 36, 82, 137, 105, 156, 111, 101, 95, 81, 48, 29, 33, 19, 77, 40, 53, 113, 157, 63, 31, 80, 8, 91, 56, 49, 99, 155, 118, 116, 54, 85, 109, 32, 2, 149, 141, 140, 3, 60, 104, 42, 17, 142, 151, 68, 106, 9, 41, 150, 146, 153, 110, 10, 22, 133, 78, 27, 6, 152, 138, 52, 84, 66, 37, 135, 71, 14, 117, 83, 112, 130, 89, 38, 115, 147, 74, 70, 121, 136, 12, 134, 21, 67, 25, 132, 43, 92, 45, 58, 51, 114, 18, 123, 143, 39, 75, 131, 61, 23, 119, 5, 62, 100, 69, 128, 144, 7, 88, 93, 127, 125, 26, 76, 50, 102, 122, 4, 20, 148, 107, 73, 139, 145, 57, 126, 103, 30, 46, 87, 16, 44, 35, 96, 64, 94, 154, 28, 90, 120, 129, 47, 124, 79, 15, 59, 11, 13, 108, 55, 65, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.09", "11 0.18", "12 -0.14", "13 0.1", "14 0.06", "16 0.18", "17 0.81", "18 0.57", "19 0.3", "2 -0.43", "20 0.28", "21 0.71", "22 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "29 0.37", "3 -0.57", "4 -0.57", "40 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.73", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 12 13 rings", "5 5 22 24 25 26 rings" } } }, count { heavy-atom 26, 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 14 } } }