PC-Compounds ::= { { id { id cid 60614081 }, 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, 56, 57 }, element { s, o, o, o, n, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 18, 16, 24, 27, 26, 28, 11, 12, 13, 14, 17, 16, 19, 42, 9, 10, 14, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 16, 38, 39, 40, 41, 18, 20, 43, 21, 44, 45, 46, 47, 48, 22, 23, 24, 49, 25, 50, 26, 26, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 38, parity any, type tetrahedral } }, 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, 56, 57 }, conformers { { x { { 70805, 10, -4 }, { -7463, 10, -4 }, { -60285, 10, -4 }, { -75229, 10, -4 }, { 16725, 10, -4 }, { 62495, 10, -4 }, { -13323, 10, -4 }, { 44707, 10, -4 }, { 4046, 10, -3 }, { 34328, 10, -4 }, { 26129, 10, -4 }, { 20218, 10, -4 }, { 3021, 10, -4 }, { 58744, 10, -4 }, { -487, 10, -4 }, { -6372, 10, -4 }, { 75885, 10, -4 }, { 82095, 10, -4 }, { -22765, 10, -4 }, { 82297, 10, -4 }, { -36692, 10, -4 }, { -42132, 10, -4 }, { -44194, 10, -4 }, { -55076, 10, -4 }, { -57136, 10, -4 }, { -62578, 10, -4 }, { -51955, 10, -4 }, { -82222, 10, -4 }, { 44503, 10, -4 }, { 41209, 10, -4 }, { 47284, 10, -4 }, { 3678, 10, -3 }, { 34612, 10, -4 }, { 25686, 10, -4 }, { 23986, 10, -4 }, { 13505, 10, -4 }, { 19516, 10, -4 }, { 1952, 10, -4 }, { 2574, 10, -4 }, { 3886, 10, -4 }, { -1135, 10, -3 }, { -11937, 10, -4 }, { 92378, 10, -4 }, { -22541, 10, -4 }, { -1941, 10, -3 }, { 93214, 10, -4 }, { 79514, 10, -4 }, { 79104, 10, -4 }, { -35837, 10, -4 }, { -4005, 10, -3 }, { -62372, 10, -4 }, { -57682, 10, -4 }, { -49583, 10, -4 }, { -42988, 10, -4 }, { -92096, 10, -4 }, { -7728, 10, -3 }, { -83884, 10, -4 } }, y { { -12483, 10, -4 }, { 11043, 10, -4 }, { 21439, 10, -4 }, { -1977, 10, -4 }, { -5501, 10, -4 }, { 966, 10, -3 }, { -7561, 10, -4 }, { -7917, 10, -4 }, { -8486, 10, -4 }, { -2, 10, -4 }, { -13683, 10, -4 }, { -5506, 10, -4 }, { -10252, 10, -4 }, { -2448, 10, -4 }, { -10403, 10, -4 }, { -936, 10, -4 }, { 11223, 10, -4 }, { 311, 10, -4 }, { -919, 10, -4 }, { 24162, 10, -4 }, { -117, 10, -3 }, { 10348, 10, -4 }, { -12919, 10, -4 }, { 10118, 10, -4 }, { -1315, 10, -3 }, { -1632, 10, -4 }, { 33017, 10, -4 }, { -14378, 10, -4 }, { -18246, 10, -4 }, { 1491, 10, -4 }, { -14986, 10, -4 }, { -456, 10, -4 }, { 10609, 10, -4 }, { -24213, 10, -4 }, { -13273, 10, -4 }, { 904, 10, -4 }, { -15626, 10, -4 }, { -20503, 10, -4 }, { -1168, 10, -4 }, { -18954, 10, -4 }, { -11203, 10, -4 }, { -17527, 10, -4 }, { -764, 10, -4 }, { -6056, 10, -4 }, { 9365, 10, -4 }, { 2345, 10, -3 }, { 27531, 10, -4 }, { 31774, 10, -4 }, { 19181, 10, -4 }, { -21949, 10, -4 }, { -2262, 10, -3 }, { 41058, 10, -4 }, { 36376, 10, -4 }, { 3149, 10, -3 }, { -12837, 10, -4 }, { -22225, 10, -4 }, { -17335, 10, -4 } }, z { { -9436, 10, -4 }, { 454, 10, -3 }, { 5279, 10, -4 }, { 4324, 10, -4 }, { 7649, 10, -4 }, { 997, 10, -4 }, { -8023, 10, -4 }, { -748, 10, -4 }, { 14008, 10, -4 }, { -886, 10, -3 }, { 15428, 10, -4 }, { -6624, 10, -4 }, { 956, 10, -3 }, { -2486, 10, -4 }, { 24386, 10, -4 }, { 2004, 10, -4 }, { -2009, 10, -4 }, { -7715, 10, -4 }, { -16708, 10, -4 }, { 1073, 10, -4 }, { -11106, 10, -4 }, { -5421, 10, -4 }, { -11594, 10, -4 }, { -226, 10, -4 }, { -6396, 10, -4 }, { -713, 10, -4 }, { 538, 10, -3 }, { 3434, 10, -4 }, { -4526, 10, -4 }, { 18542, 10, -4 }, { 19626, 10, -4 }, { -19544, 10, -4 }, { -6036, 10, -4 }, { 12352, 10, -4 }, { 26152, 10, -4 }, { -1244, 10, -3 }, { -1083, 10, -3 }, { 5767, 10, -4 }, { 29444, 10, -4 }, { 29639, 10, -4 }, { 25685, 10, -4 }, { -939, 10, -3 }, { -10868, 10, -4 }, { -26388, 10, -4 }, { -18488, 10, -4 }, { 676, 10, -4 }, { 1111, 10, -3 }, { -6113, 10, -4 }, { -5303, 10, -4 }, { -16003, 10, -4 }, { -7119, 10, -4 }, { 10121, 10, -4 }, { -4772, 10, -4 }, { 11483, 10, -4 }, { 7912, 10, -4 }, { 9261, 10, -4 }, { -6981, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CE5C100000002" }, { 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 { 676375, 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 { 45676, 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 { "10162869 55 16153708773090205647", "10299344 5 17704354376981688910", "10369192 42 18342455937255366759", "10883706 142 18187358849228256970", "11273773 118 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"RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 80, 6, 21, 54, 8, 45, 69, 49, 60, 38, 79, 82, 68, 31, 27, 29, 64, 5, 59, 22, 39, 24, 75, 83, 23, 51, 53, 76, 67, 44, 32, 61, 52, 57, 84, 26, 72, 10, 4, 28, 37, 34, 46, 62, 81, 42, 20, 35, 9, 73, 43, 55, 40, 30, 78, 12, 63, 47, 66, 14, 70, 18, 33, 65, 41, 3, 25, 48, 50, 58, 56, 1, 17, 74, 36, 7, 71, 11, 77, 13, 19, 15, 16 } } } } }, 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 { "30", "1 -0.08", "11 0.27", "12 0.27", "13 0.33", "14 0.2", "16 0.57", "17 0.05", "18 -0.11", "19 0.44", "2 -0.57", "20 0.18", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "4 -0.36", "42 0.37", "43 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.57", "7 -0.73", "8 0.18" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "1 7 donor", "5 1 6 14 17 18 rings", "6 21 22 23 24 25 26 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }