PC-Compounds ::= { { id { id cid 71312901 }, 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 }, element { o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 14, 10, 17, 12, 30, 14, 31, 15, 20, 16, 17, 20, 11, 16, 29, 11, 12, 22, 14, 23, 13, 24, 15, 25, 26, 27, 28, 18, 19, 32, 33, 34, 35, 36, 37, 21, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 4, bottom 11, below 26, 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 }, conformers { { x { { -9363, 10, -4 }, { 12358, 10, -4 }, { -1857, 10, -4 }, { 5344, 10, -4 }, { -36628, 10, -4 }, { 40825, 10, -4 }, { 35057, 10, -4 }, { -52923, 10, -4 }, { 17842, 10, -4 }, { 11698, 10, -4 }, { 14545, 10, -4 }, { -2146, 10, -4 }, { -12997, 10, -4 }, { 2622, 10, -4 }, { -26547, 10, -4 }, { 30749, 10, -4 }, { 24725, 10, -4 }, { 31329, 10, -4 }, { 23897, 10, -4 }, { -49498, 10, -4 }, { -59031, 10, -4 }, { 19181, 10, -4 }, { 23258, 10, -4 }, { -4735, 10, -4 }, { -14037, 10, -4 }, { 1319, 10, -4 }, { -28375, 10, -4 }, { -27006, 10, -4 }, { 10181, 10, -4 }, { 4798, 10, -4 }, { 106, 10, -4 }, { 25579, 10, -4 }, { 41713, 10, -4 }, { 27223, 10, -4 }, { 17182, 10, -4 }, { 33834, 10, -4 }, { 20391, 10, -4 }, { -58245, 10, -4 }, { -69261, 10, -4 }, { -56851, 10, -4 } }, y { { -6844, 10, -4 }, { 19842, 10, -4 }, { -8141, 10, -4 }, { -12648, 10, -4 }, { 2658, 10, -4 }, { -13281, 10, -4 }, { 20392, 10, -4 }, { -5885, 10, -4 }, { -16301, 10, -4 }, { 6429, 10, -4 }, { -3022, 10, -4 }, { 3943, 10, -4 }, { 293, 10, -3 }, { -3363, 10, -4 }, { -1147, 10, -4 }, { -20248, 10, -4 }, { 25609, 10, -4 }, { -34455, 10, -4 }, { 39583, 10, -4 }, { -314, 10, -4 }, { 4263, 10, -4 }, { 491, 10, -3 }, { 543, 10, -4 }, { 121, 10, -2 }, { 12606, 10, -4 }, { 6482, 10, -4 }, { 4054, 10, -4 }, { -11986, 10, -4 }, { -22745, 10, -4 }, { -7064, 10, -4 }, { -9884, 10, -4 }, { -41014, 10, -4 }, { -3788, 10, -3 }, { -34959, 10, -4 }, { 45545, 10, -4 }, { 44148, 10, -4 }, { 3938, 10, -3 }, { 1509, 10, -3 }, { 1835, 10, -4 }, { -878, 10, -4 } }, z { { -8769, 10, -4 }, { 887, 10, -4 }, { 1947, 10, -3 }, { -26167, 10, -4 }, { -2456, 10, -4 }, { 833, 10, -4 }, { 5142, 10, -4 }, { 11516, 10, -4 }, { -1285, 10, -4 }, { 5743, 10, -4 }, { -6022, 10, -4 }, { 11899, 10, -4 }, { 1058, 10, -4 }, { -15702, 10, -4 }, { 6735, 10, -4 }, { 1728, 10, -4 }, { 1174, 10, -4 }, { 6668, 10, -4 }, { -4179, 10, -4 }, { 1174, 10, -4 }, { -9447, 10, -4 }, { 13642, 10, -4 }, { -11665, 10, -4 }, { 18756, 10, -4 }, { -4035, 10, -4 }, { -20375, 10, -4 }, { 16212, 10, -4 }, { 8334, 10, -4 }, { 458, 10, -4 }, { 26476, 10, -4 }, { -33877, 10, -4 }, { 68, 10, -4 }, { 6814, 10, -4 }, { 16789, 10, -4 }, { 2049, 10, -4 }, { -3955, 10, -4 }, { -14529, 10, -4 }, { -10707, 10, -4 }, { -6434, 10, -4 }, { -18841, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440260500000001" }, { 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 { 368107, 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 { 50797, 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 { "10756046 70 18060126665795433222", "10759866 29 18127966615018499455", "11405975 8 18410580557364069945", "12173636 292 17401484248472496652", "12592029 89 18340772653678103000", "12644460 14 18341900709405034808", "12730499 353 18264220277717696465", "12930653 34 17903081366805768419", "13134695 92 18336544915325696380", "13583140 156 18335993063831674099", "13955234 65 18411139181520689353", "16945 1 18410849975829588140", "17349148 13 17560802087498955491", "17876694 64 17845378739003073648", "1813 80 18058174916840076990", "18222031 100 18059573516841680694", "18785283 64 18188769569400931096", "20369508 70 18335139756719341475", "20473742 2 18408880737355537014", "20645477 70 18201166515748772903", "20832881 197 18042967571342149363", "21452121 103 18334849537416140897", "21524375 3 17985837153226645880", "23419403 2 18042387072247159412", "23558518 356 17193742508482635728", "23559900 14 18335420183623454595", "25147074 1 17773860055933961135", "3286 77 18187647946838247855", "394222 165 18058455463908270048", "465052 167 18273215262017362903", "474 4 18266178511847614944", "77188 2 18192992626206901392", "81539 233 18267871751174822909", "8272917 22 18410294748153590048", "9841814 1 18340781337822445911", "9999458 23 18335138708662782390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38023, 10, -2 }, { 91, 10, -1 }, { 331, 10, -2 }, { 144, 10, -2 }, { 165, 10, -1 }, { 188, 10, -2 }, { 54, 10, -2 }, { -111, 10, -2 }, { -42, 10, -2 }, { -672, 10, -2 }, { -14, 10, -2 }, { 34, 10, -2 }, { -52, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 762139, 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 { 2199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 20, 83, 75, 24, 158, 23, 52, 116, 9, 109, 147, 114, 61, 62, 73, 67, 45, 145, 129, 36, 155, 55, 157, 103, 131, 123, 47, 35, 111, 89, 34, 31, 108, 91, 139, 7, 100, 121, 141, 43, 95, 6, 122, 84, 80, 85, 107, 81, 120, 93, 68, 152, 137, 46, 29, 142, 63, 88, 124, 49, 51, 65, 130, 134, 58, 3, 5, 30, 78, 28, 126, 156, 66, 72, 37, 54, 161, 32, 17, 99, 98, 50, 44, 82, 42, 13, 11, 149, 79, 97, 143, 153, 59, 8, 110, 14, 53, 150, 64, 48, 60, 19, 57, 96, 113, 10, 76, 2, 27, 128, 102, 90, 21, 70, 127, 106, 119, 146, 25, 94, 12, 16, 132, 56, 92, 15, 138, 101, 148, 154, 77, 33, 160, 104, 118, 135, 39, 4, 144, 159, 86, 87, 41, 105, 140, 151, 18, 115, 22, 117, 69, 125, 71, 112, 74, 38, 40, 133, 136 } } } } }, 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 { "24", "1 -0.56", "10 0.28", "11 0.3", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.57", "17 0.66", "18 0.06", "19 0.06", "2 -0.43", "20 0.66", "21 0.06", "29 0.37", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { 82, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }