PC-Compounds ::= { { id { id cid 9867822 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 8, 10, 9, 42, 16, 50, 26, 8, 12, 18, 10, 13, 19, 24, 26, 49, 9, 15, 11, 16, 11, 34, 35, 36, 13, 14, 17, 20, 21, 37, 38, 39, 40, 41, 22, 23, 20, 25, 23, 27, 28, 22, 24, 26, 29, 43, 44, 30, 45, 32, 46, 31, 47, 33, 48, 31, 51, 52, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 5, bottom 9, below 15, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 16, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 6, bottom 11, below 34, 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 }, conformers { { x { { -10811, 10, -4 }, { -16021, 10, -4 }, { -29549, 10, -4 }, { 42866, 10, -4 }, { -17272, 10, -4 }, { 8469, 10, -4 }, { 25301, 10, -4 }, { -20919, 10, -4 }, { -19942, 10, -4 }, { -953, 10, -4 }, { -8452, 10, -4 }, { -477, 10, -3 }, { 7507, 10, -4 }, { -3359, 10, -4 }, { -33654, 10, -4 }, { -32545, 10, -4 }, { 19407, 10, -4 }, { -25535, 10, -4 }, { 22068, 10, -4 }, { -1763, 10, -3 }, { 8219, 10, -4 }, { 20057, 10, -4 }, { 28818, 10, -4 }, { 10882, 10, -4 }, { -39543, 10, -4 }, { 31073, 10, -4 }, { 29087, 10, -4 }, { -24283, 10, -4 }, { 42825, 10, -4 }, { -45684, 10, -4 }, { -38178, 10, -4 }, { 4286, 10, -3 }, { 49664, 10, -4 }, { 4358, 10, -4 }, { -12386, 10, -4 }, { -2087, 10, -4 }, { -42861, 10, -4 }, { -34007, 10, -4 }, { -33816, 10, -4 }, { -36036, 10, -4 }, { -40664, 10, -4 }, { -6522, 10, -4 }, { 8007, 10, -4 }, { 6417, 10, -4 }, { -45847, 10, -4 }, { 23913, 10, -4 }, { -18553, 10, -4 }, { 48555, 10, -4 }, { 3067, 10, -3 }, { -26569, 10, -4 }, { -56497, 10, -4 }, { -43083, 10, -4 }, { 48284, 10, -4 }, { 60399, 10, -4 } }, y { { -19279, 10, -4 }, { -16332, 10, -4 }, { -3941, 10, -3 }, { 25883, 10, -4 }, { -795, 10, -4 }, { -15982, 10, -4 }, { 41355, 10, -4 }, { -14623, 10, -4 }, { -23752, 10, -4 }, { -25894, 10, -4 }, { -33201, 10, -4 }, { 4858, 10, -4 }, { -2421, 10, -4 }, { 19063, 10, -4 }, { -16501, 10, -4 }, { -31467, 10, -4 }, { 5535, 10, -4 }, { 10246, 10, -4 }, { -18163, 10, -4 }, { 22115, 10, -4 }, { 26626, 10, -4 }, { 19384, 10, -4 }, { -575, 10, -3 }, { 41154, 10, -4 }, { 11094, 10, -4 }, { 28732, 10, -4 }, { -3039, 10, -3 }, { 345, 10, -2 }, { -6305, 10, -4 }, { 23502, 10, -4 }, { 35102, 10, -4 }, { -30386, 10, -4 }, { -185, 10, -2 }, { -32856, 10, -4 }, { -42516, 10, -4 }, { -35744, 10, -4 }, { -1554, 10, -3 }, { -9329, 10, -4 }, { -26454, 10, -4 }, { -38071, 10, -4 }, { -24673, 10, -4 }, { -14401, 10, -4 }, { 47217, 10, -4 }, { 4492, 10, -3 }, { 2301, 10, -4 }, { -39812, 10, -4 }, { 43691, 10, -4 }, { 2737, 10, -4 }, { 49836, 10, -4 }, { -33464, 10, -4 }, { 24011, 10, -4 }, { 44676, 10, -4 }, { -39802, 10, -4 }, { -18626, 10, -4 } }, z { { -16654, 10, -4 }, { 16883, 10, -4 }, { 20446, 10, -4 }, { 3557, 10, -4 }, { -465, 10, -3 }, { -4459, 10, -4 }, { 3828, 10, -4 }, { -7419, 10, -4 }, { 5263, 10, -4 }, { -8992, 10, -4 }, { 1958, 10, -4 }, { -3245, 10, -4 }, { -2988, 10, -4 }, { -1213, 10, -4 }, { -1581, 10, -3 }, { 915, 10, -3 }, { -657, 10, -4 }, { -2229, 10, -4 }, { -2356, 10, -4 }, { -974, 10, -4 }, { 38, 10, -3 }, { 696, 10, -4 }, { -259, 10, -4 }, { 2493, 10, -4 }, { -821, 10, -4 }, { 2845, 10, -4 }, { -229, 10, -3 }, { 907, 10, -4 }, { 1889, 10, -4 }, { 1103, 10, -4 }, { 1824, 10, -4 }, { -133, 10, -4 }, { 1925, 10, -4 }, { -15558, 10, -4 }, { -2304, 10, -4 }, { 105, 10, -2 }, { -10048, 10, -4 }, { -24101, 10, -4 }, { -20433, 10, -4 }, { 116, 10, -3 }, { 11944, 10, -4 }, { 16517, 10, -4 }, { -6128, 10, -4 }, { 11727, 10, -4 }, { -1029, 10, -4 }, { -3858, 10, -4 }, { 1858, 10, -4 }, { 3606, 10, -4 }, { 5342, 10, -4 }, { 2754, 10, -3 }, { 2086, 10, -4 }, { 3331, 10, -4 }, { -65, 10, -4 }, { 3606, 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 "0096922E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1482592, 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 { 88047, 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 { "10006869 2 18269282429595030523", "10190108 129 17686375300066776769", "10906281 52 18054244136900506484", "10967382 1 18052536573646246300", "1100329 8 18339359643607475044", "11227688 84 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356 18261394498189567937", "23559900 14 18341322332541262672", "283562 15 17766274654010685881", "3178227 256 18122075208732413385", "335352 9 18196650700986584140", "3383291 50 17470728806325305290", "34934 24 17620748393580040997", "350125 39 18412263921981722293", "392239 28 17618508683608339291", "6004065 56 18197202664667122805", "70251023 43 18198325429084673135", "9709674 26 18410852195974141917", "9981440 41 17979617250270989800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6407, 10, -1 }, { 806, 10, -2 }, { 621, 10, -2 }, { 102, 10, -2 }, { 284, 10, -2 }, { 159, 10, -2 }, { 11, 10, -2 }, { 51, 10, -2 }, { 48, 10, -2 }, { -82, 10, -2 }, { 154, 10, -2 }, { -68, 10, -2 }, { -108, 10, -2 }, { 72, 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 { 1501603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3217, 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 "2012.01.18" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "10 0.54", "12 -0.05", "13 -0.05", "14 -0.01", "16 0.28", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.09", "24 0.44", "25 -0.15", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.57", "42 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.04", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.04", "7 -0.73", "8 0.54", "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 { 2, 10, 0 } }, { 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "5 1 8 9 10 11 rings", "5 5 12 14 18 20 rings", "5 6 13 17 19 23 rings", "5 7 21 22 24 26 rings", "6 12 13 14 17 21 22 rings", "6 18 20 25 28 30 31 rings", "6 19 23 27 29 32 33 rings", "7 1 5 6 8 10 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }