PC-Compounds ::= { { id { id cid 14536516 }, 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 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 14, 25, 6, 8, 9, 7, 11, 12, 25, 26, 52, 7, 10, 29, 30, 31, 13, 15, 14, 16, 32, 33, 34, 19, 35, 36, 20, 37, 38, 18, 21, 17, 39, 23, 40, 22, 25, 22, 41, 42, 43, 44, 45, 46, 47, 24, 48, 49, 24, 50, 51, 27, 53, 54, 28, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 29, 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, 58, 59 }, conformers { { x { { -29217, 10, -4 }, { 36276, 10, -4 }, { -15069, 10, -4 }, { 7401, 10, -4 }, { 35562, 10, -4 }, { -8656, 10, -4 }, { 3341, 10, -4 }, { -6673, 10, -4 }, { -29082, 10, -4 }, { -483, 10, -3 }, { -1148, 10, -4 }, { 21431, 10, -4 }, { -11948, 10, -4 }, { -36577, 10, -4 }, { 7197, 10, -4 }, { -36101, 10, -4 }, { 15455, 10, -4 }, { -3587, 10, -4 }, { 2546, 10, -4 }, { 23603, 10, -4 }, { -50462, 10, -4 }, { 10062, 10, -4 }, { -49894, 10, -4 }, { -57087, 10, -4 }, { 29717, 10, -4 }, { 49634, 10, -4 }, { 52801, 10, -4 }, { 45306, 10, -4 }, { -15721, 10, -4 }, { 12347, 10, -4 }, { 1462, 10, -4 }, { 3459, 10, -4 }, { -172, 10, -3 }, { -13038, 10, -4 }, { -11527, 10, -4 }, { -1349, 10, -4 }, { 2785, 10, -3 }, { 25013, 10, -4 }, { 11466, 10, -4 }, { -31239, 10, -4 }, { -7635, 10, -4 }, { 3538, 10, -4 }, { 11783, 10, -4 }, { -5365, 10, -4 }, { 20774, 10, -4 }, { 18688, 10, -4 }, { 34329, 10, -4 }, { -56277, 10, -4 }, { 16272, 10, -4 }, { -54972, 10, -4 }, { -67807, 10, -4 }, { 30019, 10, -4 }, { 55353, 10, -4 }, { 52454, 10, -4 }, { 63578, 10, -4 }, { 50284, 10, -4 }, { 47465, 10, -4 }, { 34482, 10, -4 }, { 48341, 10, -4 } }, y { { 21828, 10, -4 }, { 30546, 10, -4 }, { -636, 10, -4 }, { -29669, 10, -4 }, { 7406, 10, -4 }, { -13276, 10, -4 }, { -15661, 10, -4 }, { 978, 10, -3 }, { 414, 10, -4 }, { -12542, 10, -4 }, { -37313, 10, -4 }, { -30878, 10, -4 }, { 20646, 10, -4 }, { 1035, 10, -3 }, { 997, 10, -3 }, { -8129, 10, -4 }, { 20297, 10, -4 }, { 30986, 10, -4 }, { -5205, 10, -3 }, { -25617, 10, -4 }, { 11393, 10, -4 }, { 308, 10, -2 }, { -7017, 10, -4 }, { 2733, 10, -4 }, { 19992, 10, -4 }, { 5442, 10, -4 }, { 551, 10, -3 }, { -5303, 10, -4 }, { -2152, 10, -3 }, { -11361, 10, -4 }, { -12105, 10, -4 }, { -5816, 10, -4 }, { -22472, 10, -4 }, { -9337, 10, -4 }, { -36801, 10, -4 }, { -33468, 10, -4 }, { -25358, 10, -4 }, { -41197, 10, -4 }, { 4313, 10, -4 }, { -16076, 10, -4 }, { 39313, 10, -4 }, { -55927, 10, -4 }, { -54107, 10, -4 }, { -57831, 10, -4 }, { -15129, 10, -4 }, { -31611, 10, -4 }, { -26102, 10, -4 }, { 18988, 10, -4 }, { 38909, 10, -4 }, { -13814, 10, -4 }, { 3621, 10, -4 }, { -989, 10, -4 }, { 13307, 10, -4 }, { -4155, 10, -4 }, { 4061, 10, -4 }, { 15277, 10, -4 }, { -1522, 10, -3 }, { -3711, 10, -4 }, { -5252, 10, -4 } }, z { { 1371, 10, -3 }, { 754, 10, -4 }, { -2469, 10, -4 }, { 3242, 10, -4 }, { -55, 10, -3 }, { -6313, 10, -4 }, { 2942, 10, -4 }, { 2227, 10, -4 }, { -4362, 10, -4 }, { -21077, 10, -4 }, { 12339, 10, -4 }, { 7236, 10, -4 }, { 9483, 10, -4 }, { 2241, 10, -4 }, { -413, 10, -4 }, { -13146, 10, -4 }, { 4113, 10, -4 }, { 14054, 10, -4 }, { 1226, 10, -3 }, { 21322, 10, -4 }, { 271, 10, -4 }, { 11383, 10, -4 }, { -15106, 10, -4 }, { -8364, 10, -4 }, { 1279, 10, -4 }, { -3197, 10, -4 }, { -18103, 10, -4 }, { -25758, 10, -4 }, { -4916, 10, -4 }, { -108, 10, -3 }, { 13152, 10, -4 }, { -23323, 10, -4 }, { -2453, 10, -3 }, { -27546, 10, -4 }, { 8859, 10, -4 }, { 22598, 10, -4 }, { 242, 10, -4 }, { 6429, 10, -4 }, { -8579, 10, -4 }, { -18707, 10, -4 }, { 19773, 10, -4 }, { 2063, 10, -4 }, { 17752, 10, -4 }, { 17169, 10, -4 }, { 22585, 10, -4 }, { 29031, 10, -4 }, { 23572, 10, -4 }, { 546, 10, -3 }, { 15087, 10, -4 }, { -21887, 10, -4 }, { -9828, 10, -4 }, { 59, 10, -3 }, { 1842, 10, -4 }, { 1264, 10, -4 }, { -19472, 10, -4 }, { -22403, 10, -4 }, { -21655, 10, -4 }, { -25405, 10, -4 }, { -36276, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00DDCF4400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1067183, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40625, 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 { "10190108 129 18117847831579577203", "10693767 8 17846487162935869927", "10906281 52 18056199309504947648", "1100329 8 18337656599149706938", "11007060 377 18272100439068657728", "11135609 187 18335419075939188476", "11578080 2 17752198397473162589", "12035759 4 18343581819787160553", "12788726 201 18202007629365154208", "13004483 165 17402026922249057211", "14787075 74 18335979779445326867", "14931854 50 18340216211058922196", "15420108 30 17197164871468212721", "15775530 1 17404859740168488440", "18681886 176 17274811489737274461", "19319366 153 18335136458126975215", "19591789 44 18122620815248638379", "20600515 1 15156404743981135570", "21421861 104 18268999674559823625", "22393880 68 18271799121358707701", "23558518 356 17692230251214156261", "23559900 14 17845370119342086712", "25147074 1 18058723599561052017", "3004659 81 18342740749870636908", "3380486 77 16176991061137110969", "3383291 50 18340204214941503178", "3759504 43 18046619272843732621", "404807 14 15692417251243653590", "4058900 60 18114182991128573169", "437795 51 18262817215176772939", "474144 1 18263914467224372890", "59755656 215 18131357375608065061", "6138700 20 18273219673080086308", "90316 7 17331392078808427411", "9709674 26 18056766644461352284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55926, 10, -2 }, { 974, 10, -2 }, { 503, 10, -2 }, { 189, 10, -2 }, { 211, 10, -2 }, { 502, 10, -2 }, { -61, 10, -2 }, { -326, 10, -2 }, { -591, 10, -2 }, { -299, 10, -2 }, { 38, 10, -1 }, { -113, 10, -2 }, { 79, 10, -2 }, { -176, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1160483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 6, 43, 38, 4, 20, 34, 25, 30, 45, 19, 15, 22, 31, 36, 39, 3, 41, 40, 29, 12, 37, 35, 32, 7, 46, 21, 10, 17, 23, 51, 28, 33, 18, 2, 49, 50, 27, 5, 48, 13, 16, 24, 44, 11, 47, 9, 26, 1, 14, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.27", "12 0.27", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.57", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 94, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 13 14 rings", "6 8 13 15 17 18 22 rings", "6 9 14 16 21 23 24 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 } } }