PC-Compounds ::= { { id { id cid 21230581 }, 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 }, element { i, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 14, 16, 8, 18, 9, 21, 15, 16, 26, 10, 11, 13, 9, 10, 12, 27, 12, 28, 17, 29, 15, 19, 20, 17, 26, 24, 30, 31, 22, 32, 23, 33, 25, 34, 35, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 29, right 17, rtop 16, rbottom 26, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -39293, 10, -4 }, { 31308, 10, -4 }, { -21484, 10, -4 }, { -40156, 10, -4 }, { 17558, 10, -4 }, { 42569, 10, -4 }, { -3967, 10, -4 }, { -18915, 10, -4 }, { -28321, 10, -4 }, { -6738, 10, -4 }, { -13373, 10, -4 }, { -2555, 10, -3 }, { 8875, 10, -4 }, { 28323, 10, -4 }, { 20785, 10, -4 }, { 22554, 10, -4 }, { 2128, 10, -3 }, { -1258, 10, -3 }, { 32362, 10, -4 }, { 17173, 10, -4 }, { -40646, 10, -4 }, { 28656, 10, -4 }, { 2116, 10, -3 }, { -20144, 10, -4 }, { -54446, 10, -4 }, { 3301, 10, -3 }, { 4, 10, -2 }, { -11122, 10, -4 }, { 7904, 10, -4 }, { -8404, 10, -4 }, { -436, 10, -3 }, { 38212, 10, -4 }, { 11312, 10, -4 }, { -33179, 10, -4 }, { -38462, 10, -4 }, { 31676, 10, -4 }, { 18365, 10, -4 }, { -24407, 10, -4 }, { -28511, 10, -4 }, { -1357, 10, -3 }, { -55156, 10, -4 }, { -62082, 10, -4 }, { -56771, 10, -4 } }, y { { 23336, 10, -4 }, { -113, 10, -3 }, { -6805, 10, -4 }, { 236, 10, -4 }, { 2045, 10, -4 }, { 37039, 10, -4 }, { 20525, 10, -4 }, { 3345, 10, -4 }, { 701, 10, -3 }, { 10102, 10, -4 }, { 2419, 10, -3 }, { 17432, 10, -4 }, { 27643, 10, -4 }, { -15109, 10, -4 }, { -11426, 10, -4 }, { 8356, 10, -4 }, { 22191, 10, -4 }, { -17945, 10, -4 }, { -28381, 10, -4 }, { -21397, 10, -4 }, { -11266, 10, -4 }, { -38053, 10, -4 }, { -34628, 10, -4 }, { -30385, 10, -4 }, { -17429, 10, -4 }, { 30505, 10, -4 }, { 7372, 10, -4 }, { 32329, 10, -4 }, { 3838, 10, -3 }, { -19444, 10, -4 }, { -16077, 10, -4 }, { -31128, 10, -4 }, { -18832, 10, -4 }, { -18583, 10, -4 }, { -8577, 10, -4 }, { -48386, 10, -4 }, { -42287, 10, -4 }, { -29143, 10, -4 }, { -32282, 10, -4 }, { -39124, 10, -4 }, { -26341, 10, -4 }, { -10248, 10, -4 }, { -2021, 10, -3 } }, z { { -22473, 10, -4 }, { 10849, 10, -4 }, { 19322, 10, -4 }, { 453, 10, -4 }, { -10741, 10, -4 }, { 4075, 10, -4 }, { 254, 10, -3 }, { 10605, 10, -4 }, { 98, 10, -3 }, { 11387, 10, -4 }, { -7086, 10, -4 }, { -7866, 10, -4 }, { 3373, 10, -4 }, { 1208, 10, -4 }, { -9976, 10, -4 }, { -373, 10, -4 }, { 2214, 10, -4 }, { 19103, 10, -4 }, { 3385, 10, -4 }, { -19296, 10, -4 }, { -7948, 10, -4 }, { -5991, 10, -4 }, { -17191, 10, -4 }, { 23251, 10, -4 }, { -7069, 10, -4 }, { 3263, 10, -4 }, { 19122, 10, -4 }, { -13952, 10, -4 }, { 4937, 10, -4 }, { 9067, 10, -4 }, { 26098, 10, -4 }, { 12108, 10, -4 }, { -28075, 10, -4 }, { -4671, 10, -4 }, { -18334, 10, -4 }, { -4493, 10, -4 }, { -24374, 10, -4 }, { 3326, 10, -3 }, { 1645, 10, -3 }, { 23278, 10, -4 }, { -13366, 10, -4 }, { -10233, 10, -4 }, { 3264, 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 "0143F3F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786297, 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 { 40674, 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 { "108634 29 18114462352881582979", "10906281 52 18043540614748771333", "11828532 37 16159334060153708595", "12363563 72 17910399385698448574", "12553582 1 17838919043923557254", "12788726 201 16610534590269519340", "128993 33 10738157678923907698", "13383661 66 17124259940369849366", "1361 2 18197492038162375031", "13911987 19 18051982707649798748", "14114206 34 17399537631896661750", "14251757 17 18193824969373028573", "14659021 117 17260468068300702686", "19930381 70 18341610395850274847", "20775438 99 18265881627230379343", "21133410 32 16665765589396064786", "21285901 2 18114735053698757965", "22907989 373 17097810930976757975", "23559900 14 18267573629242457080", "238 59 18412268367025070570", "613672 6 17910099227361156574", "81228 2 17262167922146422448", "9709674 26 18335422352529165451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52915, 10, -2 }, { 841, 10, -2 }, { 51, 10, -1 }, { 197, 10, -2 }, { 565, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { -177, 10, -2 }, { 283, 10, -2 }, { -392, 10, -2 }, { 1, 10, -1 }, { 96, 10, -2 }, { -136, 10, -2 }, { 302, 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 { 1103845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 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, 74, 32, 56, 36, 13, 60, 61, 73, 17, 16, 66, 53, 70, 8, 68, 59, 54, 38, 27, 65, 64, 10, 63, 22, 62, 33, 30, 48, 75, 72, 5, 19, 52, 55, 43, 15, 44, 31, 21, 18, 6, 58, 9, 4, 42, 34, 2, 12, 26, 47, 67, 45, 7, 3, 49, 39, 41, 37, 11, 40, 29, 57, 28, 71, 50, 35, 23, 69, 24, 51, 46, 25, 14, 20 } } } } }, 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 -0.08", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.18", "14 0.04", "15 0.23", "16 0.33", "17 0.11", "18 0.28", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "26 0.49", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.57", "6 -0.56", "7 0.03", "8 0.08", "9 0.08" } }, { 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 { 6, 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 14 15 16 rings", "6 14 15 19 20 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 1 } } }