PC-Compounds ::= { { id { id cid 68281282 }, 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, 58, 59, 60 }, element { o, o, o, o, o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 11, 17, 16, 26, 56, 26, 27, 12, 14, 16, 13, 23, 26, 21, 27, 55, 31, 32, 11, 12, 15, 33, 13, 34, 35, 36, 37, 38, 19, 20, 39, 40, 41, 42, 18, 18, 21, 22, 43, 44, 45, 46, 47, 48, 24, 25, 49, 50, 51, 52, 25, 53, 54, 28, 29, 30, 31, 57, 32, 58, 59, 60 }, order { single, single, double, single, single, double, double, single, single, 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, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 34, parity counterclockwise, 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, 58, 59, 60 }, conformers { { x { { -6719, 10, -4 }, { -37197, 10, -4 }, { -16017, 10, -4 }, { -14275, 10, -4 }, { 34105, 10, -4 }, { -34584, 10, -4 }, { -2506, 10, -4 }, { 18731, 10, -4 }, { 62045, 10, -4 }, { -18289, 10, -4 }, { -4601, 10, -4 }, { -27475, 10, -4 }, { 4046, 10, -4 }, { -47204, 10, -4 }, { -16523, 10, -4 }, { -30498, 10, -4 }, { -5615, 10, -4 }, { -17115, 10, -4 }, { -58799, 10, -4 }, { -46766, 10, -4 }, { 6996, 10, -4 }, { -16025, 10, -4 }, { -12, 10, -4 }, { 8054, 10, -4 }, { -3429, 10, -4 }, { -11127, 10, -4 }, { 3119, 10, -3 }, { 4191, 10, -3 }, { 52423, 10, -4 }, { 41454, 10, -4 }, { 6215, 10, -3 }, { 51673, 10, -4 }, { -23621, 10, -4 }, { 91, 10, -3 }, { -351, 10, -2 }, { -21711, 10, -4 }, { 13797, 10, -4 }, { 616, 10, -3 }, { -4871, 10, -3 }, { -1261, 10, -3 }, { -26186, 10, -4 }, { -9736, 10, -4 }, { -68318, 10, -4 }, { -58448, 10, -4 }, { -591, 10, -2 }, { -55715, 10, -4 }, { -38045, 10, -4 }, { -46369, 10, -4 }, { -24858, 10, -4 }, { 2891, 10, -4 }, { -9238, 10, -4 }, { 7982, 10, -4 }, { 17609, 10, -4 }, { -2554, 10, -4 }, { 17414, 10, -4 }, { -21997, 10, -4 }, { 5313, 10, -3 }, { 33677, 10, -4 }, { 7055, 10, -3 }, { 51817, 10, -4 } }, y { { -8, 10, -4 }, { -1996, 10, -3 }, { 44607, 10, -4 }, { 41708, 10, -4 }, { -25052, 10, -4 }, { -5428, 10, -4 }, { 27496, 10, -4 }, { -11928, 10, -4 }, { 13824, 10, -4 }, { 10766, 10, -4 }, { 6852, 10, -4 }, { -1524, 10, -4 }, { 19014, 10, -4 }, { 1424, 10, -4 }, { 17867, 10, -4 }, { -15569, 10, -4 }, { -13572, 10, -4 }, { -215, 10, -2 }, { -8434, 10, -4 }, { 8597, 10, -4 }, { -19499, 10, -4 }, { -3541, 10, -3 }, { 24845, 10, -4 }, { -33367, 10, -4 }, { -413, 10, -2 }, { 38146, 10, -4 }, { -15011, 10, -4 }, { -5012, 10, -4 }, { -3691, 10, -4 }, { 3074, 10, -4 }, { 579, 10, -3 }, { 12252, 10, -4 }, { 17492, 10, -4 }, { 687, 10, -4 }, { 468, 10, -4 }, { -10031, 10, -4 }, { 16159, 10, -4 }, { 24821, 10, -4 }, { 9013, 10, -4 }, { 10892, 10, -4 }, { 21522, 10, -4 }, { 26382, 10, -4 }, { -3002, 10, -4 }, { -14328, 10, -4 }, { -15397, 10, -4 }, { 14791, 10, -4 }, { 15197, 10, -4 }, { 1764, 10, -4 }, { -41737, 10, -4 }, { 34128, 10, -4 }, { 21074, 10, -4 }, { 17502, 10, -4 }, { -38492, 10, -4 }, { -5211, 10, -3 }, { -2521, 10, -4 }, { 51975, 10, -4 }, { -9761, 10, -4 }, { 2343, 10, -4 }, { 7225, 10, -4 }, { 18752, 10, -4 } }, z { { -4528, 10, -4 }, { -14362, 10, -4 }, { -1243, 10, -3 }, { 9847, 10, -4 }, { 9481, 10, -4 }, { 3729, 10, -4 }, { -4847, 10, -4 }, { -2521, 10, -4 }, { -3989, 10, -4 }, { 14088, 10, -4 }, { 7947, 10, -4 }, { 16026, 10, -4 }, { 4625, 10, -4 }, { 1171, 10, -4 }, { 27563, 10, -4 }, { -5015, 10, -4 }, { -3015, 10, -4 }, { -3185, 10, -4 }, { 1788, 10, -4 }, { -12264, 10, -4 }, { -2054, 10, -4 }, { -2323, 10, -4 }, { -19072, 10, -4 }, { -102, 10, -3 }, { -1142, 10, -4 }, { -1474, 10, -4 }, { 3071, 10, -4 }, { 612, 10, -4 }, { 9617, 10, -4 }, { -10692, 10, -4 }, { 6885, 10, -4 }, { -12516, 10, -4 }, { 7309, 10, -4 }, { 15193, 10, -4 }, { 23662, 10, -4 }, { 1983, 10, -3 }, { 602, 10, -4 }, { 13651, 10, -4 }, { 8946, 10, -4 }, { 35061, 10, -4 }, { 31216, 10, -4 }, { 2732, 10, -3 }, { 17, 10, -2 }, { 11018, 10, -4 }, { -6633, 10, -4 }, { -1353, 10, -3 }, { -12907, 10, -4 }, { -20796, 10, -4 }, { -2556, 10, -4 }, { -24088, 10, -4 }, { -2359, 10, -3 }, { -20399, 10, -4 }, { -624, 10, -4 }, { -509, 10, -4 }, { -607, 10, -3 }, { -9943, 10, -4 }, { 18579, 10, -4 }, { -1821, 10, -3 }, { 13601, 10, -4 }, { -21204, 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 "0411E3C200000001" }, { 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 { 1153366, 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 { 50748, 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 { "10670039 82 18339660953587034996", "10675989 125 17684924705877032007", "10871710 139 18412553088980739065", "10930396 42 18123159503195763888", "1100329 8 18267590301925484202", "11582403 64 16015210693710326253", "12422481 6 17900568695285130769", "12788726 201 18341610378353660664", "13140716 1 18193274320306078506", "13911987 19 18408884040454556415", "14068700 675 18059006332477493879", "14117953 113 18336827503099753230", "14394314 77 18411704326266221649", "14790565 3 18411704257424977249", "14840074 17 18337124413756564432", "14955137 171 18265918993039153091", "15439362 3 18049435148330750949", "15575132 122 18334582313177711892", "18336668 15 18262518220706279861", "19319366 153 17895464908459189210", "20600515 1 18338525251668206310", "20642791 178 18262812885801836975", "20715895 44 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"2019.06.18" }, value fval { 1295733, 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 { 3338, 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, 5, 3, 6, 11, 9, 4, 8, 10, 2, 7 } } } } }, 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 { "37", "1 -0.36", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "2 -0.57", "21 0.12", "22 -0.15", "23 0.3", "24 -0.15", "25 -0.15", "26 0.78", "27 0.54", "28 0.09", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.16", "32 0.16", "4 -0.57", "49 0.15", "5 -0.57", "53 0.15", "54 0.15", "55 0.37", "56 0.5", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "7 -0.66", "8 -0.55", "9 -0.62" } }, { 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 { 8, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "3 14 19 20 hydrophobe", "3 3 4 26 anion", "6 17 18 21 22 24 25 rings", "6 9 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }