PC-Compounds ::= { { id { id cid 5742497 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 12, 15, 7, 9, 8, 10, 16, 18, 33, 34, 20, 8, 11, 13, 10, 21, 22, 23, 24, 12, 25, 14, 14, 26, 27, 16, 28, 29, 17, 18, 20, 19, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, triple, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 16, lbottom 20, right 18, rtop 5, rbottom 19, parity same, type planar } }, 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 }, conformers { { x { { -6062, 10, -4 }, { 27379, 10, -4 }, { 39581, 10, -4 }, { -21505, 10, -4 }, { -45483, 10, -4 }, { -8732, 10, -4 }, { 23081, 10, -4 }, { 28923, 10, -4 }, { 35693, 10, -4 }, { 46012, 10, -4 }, { 12458, 10, -4 }, { 749, 10, -3 }, { 23863, 10, -4 }, { 13147, 10, -4 }, { -1912, 10, -3 }, { -22239, 10, -4 }, { -26858, 10, -4 }, { -40099, 10, -4 }, { -50621, 10, -4 }, { -16907, 10, -4 }, { 2932, 10, -3 }, { 40624, 10, -4 }, { 52105, 10, -4 }, { 52705, 10, -4 }, { 8155, 10, -4 }, { 28268, 10, -4 }, { 9369, 10, -4 }, { -16088, 10, -4 }, { -28194, 10, -4 }, { -55968, 10, -4 }, { -46694, 10, -4 }, { -57904, 10, -4 }, { -55516, 10, -4 }, { -39475, 10, -4 } }, y { { 26922, 10, -4 }, { -11624, 10, -4 }, { -4169, 10, -4 }, { 14662, 10, -4 }, { -21442, 10, -4 }, { -24421, 10, -4 }, { -977, 10, -4 }, { 2569, 10, -4 }, { -20454, 10, -4 }, { -12541, 10, -4 }, { 6496, 10, -4 }, { 17329, 10, -4 }, { 13321, 10, -4 }, { 20701, 10, -4 }, { 14392, 10, -4 }, { 8297, 10, -4 }, { -6046, 10, -4 }, { -8811, 10, -4 }, { 2025, 10, -4 }, { -16228, 10, -4 }, { -26431, 10, -4 }, { -27239, 10, -4 }, { -624, 10, -3 }, { -19309, 10, -4 }, { 375, 10, -3 }, { 16069, 10, -4 }, { 29095, 10, -4 }, { 6641, 10, -4 }, { 1917, 10, -3 }, { 106, 10, -3 }, { 12205, 10, -4 }, { 102, 10, -3 }, { -22648, 10, -4 }, { -2956, 10, -3 } }, z { { 10571, 10, -4 }, { 13721, 10, -4 }, { -11312, 10, -4 }, { -12095, 10, -4 }, { -112, 10, -3 }, { -3575, 10, -4 }, { 6242, 10, -4 }, { -5943, 10, -4 }, { 6139, 10, -4 }, { -1662, 10, -4 }, { 11335, 10, -4 }, { 4081, 10, -4 }, { -13252, 10, -4 }, { -822, 10, -3 }, { 11951, 10, -4 }, { -1592, 10, -4 }, { -1667, 10, -4 }, { -1, 10, -1 }, { 124, 10, -4 }, { -2727, 10, -4 }, { -494, 10, -4 }, { 13169, 10, -4 }, { 4934, 10, -4 }, { -7063, 10, -4 }, { 20938, 10, -4 }, { -22797, 10, -4 }, { -14007, 10, -4 }, { 19046, 10, -4 }, { 15759, 10, -4 }, { 9639, 10, -4 }, { -395, 10, -4 }, { -8006, 10, -4 }, { -497, 10, -4 }, { -1777, 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 "00579FA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590195, 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 { 40639, 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 { "10062212 137 18271804649150136767", "10759866 29 18261683678538094100", "11578080 2 18263062376079103260", "12363563 72 17917990585659429813", "12553582 1 18342734130628967083", "12633257 1 18130520686235357337", "12788726 201 17988100936146897457", "12824470 246 18410858745836542361", "13533116 47 18053943133382987303", "14576447 43 18333454231622408086", "15196674 1 18412262874046339335", "16752209 62 18342173332876368761", "17977361 122 18342458089044348819", "20291156 8 18410572885671562888", "20905425 154 17842846520569176734", "21634736 98 18336272318552749452", "22646028 28 18411983541957609608", "23227448 37 11026388046385360763", "23559900 14 18201434805054838544", "23598291 2 18188223017369064428", "3004659 81 18334857216426834212", "465052 167 18336837489168078971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38787, 10, -2 }, { 877, 10, -2 }, { 277, 10, -2 }, { 12, 10, -1 }, { 286, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { -53, 10, -1 }, { 86, 10, -2 }, { 36, 10, -2 }, { -27, 10, -2 }, { -65, 10, -2 }, { 43, 10, -2 }, { -86, 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 { 803966, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2223, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 177, 79, 105, 91, 30, 14, 89, 21, 173, 54, 44, 12, 136, 27, 86, 117, 174, 38, 180, 57, 76, 109, 77, 64, 42, 66, 154, 31, 39, 32, 144, 160, 152, 24, 81, 73, 106, 15, 150, 161, 100, 3, 132, 22, 46, 181, 72, 175, 11, 171, 18, 158, 110, 85, 129, 13, 92, 43, 9, 40, 120, 34, 59, 5, 23, 10, 114, 138, 99, 41, 48, 111, 4, 63, 145, 6, 35, 52, 69, 88, 178, 147, 176, 28, 108, 153, 17, 70, 74, 113, 102, 157, 16, 7, 55, 71, 122, 84, 75, 169, 119, 19, 98, 90, 151, 115, 87, 97, 139, 104, 68, 8, 50, 61, 134, 137, 127, 124, 107, 159, 162, 121, 156, 141, 2, 51, 131, 182, 149, 167, 80, 128, 103, 126, 56, 112, 166, 118, 146, 96, 29, 140, 93, 47, 45, 82, 26, 130, 164, 53, 78, 60, 101, 94, 25, 170, 33, 58, 172, 20, 83, 125, 123, 65, 49, 133, 179, 37, 67, 143, 135, 155, 165, 62, 116, 148, 36, 142, 163, 168 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.33", "10 0.28", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 0.29", "16 0.49", "17 0.08", "18 -0.04", "19 0.14", "2 -0.36", "20 0.49", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "33 0.4", "34 0.4", "4 -0.57", "5 -0.9", "6 -0.56", "7 0.08", "8 0.08", "9 0.28" } }, { 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 { 48, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "6 2 3 7 8 9 10 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }