PC-Compound ::= { id { id cid 6369702 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { br, s, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 41, 16, 21, 17, 8, 16, 17, 12, 16, 25, 33, 34, 32, 39, 40, 9, 15, 42, 10, 12, 11, 43, 44, 13, 45, 46, 14, 14, 47, 48, 18, 19, 20, 21, 22, 49, 23, 50, 24, 51, 26, 27, 28, 25, 52, 25, 53, 29, 54, 30, 55, 31, 56, 35, 36, 32, 57, 32, 58, 59, 60, 61, 62, 63, 64, 37, 65, 38, 66, 41, 67, 41, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, double, 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, double, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 15, below 42, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 13, right 18, rtop 49, rbottom 22, parity opposite, type planar }, planar { left 21, ltop 2, lbottom 17, right 26, rtop 54, rbottom 29, parity opposite, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 92677, 10, -4 }, { 10796, 10, -4 }, { 35362, 10, -4 }, { 12622, 10, -4 }, { -9486, 10, -4 }, { 3245, 10, -3 }, { -93798, 10, -4 }, { 8816, 10, -4 }, { -6327, 10, -4 }, { -11774, 10, -4 }, { -26679, 10, -4 }, { -14292, 10, -4 }, { -34337, 10, -4 }, { -2891, 10, -3 }, { 15112, 10, -4 }, { 3236, 10, -4 }, { 25669, 10, -4 }, { -37385, 10, -4 }, { 24285, 10, -4 }, { 11648, 10, -4 }, { 26244, 10, -4 }, { -52037, 10, -4 }, { 30056, 10, -4 }, { 17417, 10, -4 }, { 26621, 10, -4 }, { 37423, 10, -4 }, { -59205, 10, -4 }, { -58505, 10, -4 }, { 50708, 10, -4 }, { -7312, 10, -3 }, { -72422, 10, -4 }, { -7973, 10, -3 }, { 3649, 10, -3 }, { 34605, 10, -4 }, { 5937, 10, -3 }, { 54243, 10, -4 }, { 71935, 10, -4 }, { 66808, 10, -4 }, { -101188, 10, -4 }, { -10105, 10, -3 }, { 75654, 10, -4 }, { 12728, 10, -4 }, { -6339, 10, -4 }, { -10048, 10, -4 }, { -28152, 10, -4 }, { -30577, 10, -4 }, { -33352, 10, -4 }, { -44948, 10, -4 }, { -33718, 10, -4 }, { 27069, 10, -4 }, { 4516, 10, -4 }, { 37278, 10, -4 }, { 14445, 10, -4 }, { 37264, 10, -4 }, { -54173, 10, -4 }, { -52922, 10, -4 }, { -78515, 10, -4 }, { -77244, 10, -4 }, { 29034, 10, -4 }, { 37587, 10, -4 }, { 4614, 10, -3 }, { 25316, 10, -4 }, { 3843, 10, -3 }, { 42013, 10, -4 }, { 56581, 10, -4 }, { 47436, 10, -4 }, { 78707, 10, -4 }, { 69549, 10, -4 }, { -100898, 10, -4 }, { -111715, 10, -4 }, { -97216, 10, -4 }, { -9608, 10, -3 }, { -102055, 10, -4 }, { -111155, 10, -4 } }, y { { 20583, 10, -4 }, { 25778, 10, -4 }, { 8661, 10, -4 }, { 7668, 10, -4 }, { 1168, 10, -3 }, { -52442, 10, -4 }, { 6046, 10, -4 }, { -3558, 10, -4 }, { -4539, 10, -4 }, { -13894, 10, -4 }, { -11914, 10, -4 }, { 2702, 10, -4 }, { -10294, 10, -4 }, { 1356, 10, -4 }, { -16581, 10, -4 }, { 13858, 10, -4 }, { 12427, 10, -4 }, { 981, 10, -3 }, { -23173, 10, -4 }, { -21791, 10, -4 }, { 23163, 10, -4 }, { 8832, 10, -4 }, { -35103, 10, -4 }, { -33721, 10, -4 }, { -40378, 10, -4 }, { 29734, 10, -4 }, { 15421, 10, -4 }, { 133, 10, -3 }, { 27532, 10, -4 }, { 1449, 10, -3 }, { 399, 10, -4 }, { 698, 10, -3 }, { -6256, 10, -3 }, { -5482, 10, -3 }, { 1845, 10, -3 }, { 34594, 10, -4 }, { 16371, 10, -4 }, { 32515, 10, -4 }, { 4165, 10, -4 }, { 6816, 10, -4 }, { 23405, 10, -4 }, { -106, 10, -3 }, { -12472, 10, -4 }, { -24241, 10, -4 }, { -3029, 10, -4 }, { -20469, 10, -4 }, { -19445, 10, -4 }, { -9325, 10, -4 }, { 18324, 10, -4 }, { -19161, 10, -4 }, { -16758, 10, -4 }, { -39971, 10, -4 }, { -37615, 10, -4 }, { 37499, 10, -4 }, { 21324, 10, -4 }, { -3866, 10, -4 }, { 19833, 10, -4 }, { -5629, 10, -4 }, { -63791, 10, -4 }, { -72337, 10, -4 }, { -6001, 10, -3 }, { -5798, 10, -3 }, { -45869, 10, -4 }, { -62736, 10, -4 }, { 12912, 10, -4 }, { 41719, 10, -4 }, { 9233, 10, -4 }, { 38075, 10, -4 }, { -6323, 10, -4 }, { 6942, 10, -4 }, { 10439, 10, -4 }, { 1037, 10, -4 }, { 17219, 10, -4 }, { 27, 10, -2 } }, z { { -12294, 10, -4 }, { 16731, 10, -4 }, { -7086, 10, -4 }, { -1437, 10, -4 }, { 6555, 10, -4 }, { 7739, 10, -4 }, { 2239, 10, -4 }, { -10095, 10, -4 }, { -1096, 10, -3 }, { -21533, 10, -4 }, { -24217, 10, -4 }, { -2747, 10, -4 }, { -11147, 10, -4 }, { -3181, 10, -4 }, { -5346, 10, -4 }, { 6495, 10, -4 }, { -645, 10, -4 }, { 2939, 10, -4 }, { -13465, 10, -4 }, { 7078, 10, -4 }, { 9609, 10, -4 }, { 2758, 10, -4 }, { -9113, 10, -4 }, { 11431, 10, -4 }, { 3336, 10, -4 }, { 12724, 10, -4 }, { -7131, 10, -4 }, { 12479, 10, -4 }, { 6707, 10, -4 }, { -7304, 10, -4 }, { 12308, 10, -4 }, { 2417, 10, -4 }, { -1819, 10, -4 }, { 21874, 10, -4 }, { 1256, 10, -3 }, { -4666, 10, -4 }, { 6871, 10, -4 }, { -10355, 10, -4 }, { 14568, 10, -4 }, { -10288, 10, -4 }, { -4586, 10, -4 }, { -2005, 10, -3 }, { -30948, 10, -4 }, { -18328, 10, -4 }, { -305, 10, -2 }, { -29851, 10, -4 }, { -5157, 10, -4 }, { -13633, 10, -4 }, { 8629, 10, -4 }, { -2317, 10, -3 }, { 13543, 10, -4 }, { -15606, 10, -4 }, { 21127, 10, -4 }, { 20348, 10, -4 }, { -14746, 10, -4 }, { 20226, 10, -4 }, { -15073, 10, -4 }, { 1995, 10, -3 }, { -9756, 10, -4 }, { 3007, 10, -4 }, { -6324, 10, -4 }, { 26737, 10, -4 }, { 2691, 10, -3 }, { 23467, 10, -4 }, { 21485, 10, -4 }, { -9249, 10, -4 }, { 11488, 10, -4 }, { -19284, 10, -4 }, { 17704, 10, -4 }, { 13324, 10, -4 }, { 22626, 10, -4 }, { -18162, 10, -4 }, { -13558, 10, -4 }, { -9267, 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 "006131A600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1407329, 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 { 50853, 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 { "10 15 18260547857568631209", "10050765 1 18194683666448563929", "10165383 225 18412265068522069980", "10369192 42 18041275573191989596", "11135926 11 18339910593395891597", "11763715 3 17473561153169067222", "12522641 33 18335423482142507025", "12539765 74 17822293504551541680", "12660671 118 18129387003711170590", "13540713 4 17751346292956681061", "13540713 5 17916843804064979511", "13782708 43 18189336772094707751", "14017579 70 17386580179411465075", "14118638 360 18272654515967870025", 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"59521660 218 18410853231509776879", "6679774 75 18263345015582159322", "6697151 62 17831270845394126975", "9896288 288 18124594447010951959", "9962374 69 18270105822181623391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82776, 10, -2 }, { 2645, 10, -2 }, { 633, 10, -2 }, { 172, 10, -2 }, { 4811, 10, -2 }, { 1349, 10, -2 }, { -12, 10, -2 }, { -2443, 10, -2 }, { 0, 10, 0 }, { -1725, 10, -2 }, { 219, 10, -2 }, { 8, 10, -2 }, { 65, 10, -2 }, { -155, 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 { 1792929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4647, 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 "2010.05.05" }, value ivec { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "54", "1 -0.11", "10 0.14", "12 0.17", "13 0.14", "14 -0.14", "15 -0.14", "16 0.65", "17 0.62", "18 -0.18", "19 -0.15", "2 -0.24", "20 -0.15", "21 0.12", "22 0.03", "23 -0.15", "24 -0.15", "25 0.1", "26 -0.18", "27 -0.15", "28 -0.15", "29 0.03", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.1", "33 0.37", "34 0.37", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.37", "4 -0.42", "40 0.37", "41 0.11", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.84", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.84", "8 0.58", "9 -0.28" } }, { 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 { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 hydrophobe", "1 3 acceptor", "1 6 cation", "1 7 cation", "5 2 4 16 17 21 rings", "6 15 19 20 23 24 25 rings", "6 22 27 28 30 31 32 rings", "6 29 35 36 37 38 41 rings", "6 4 5 8 9 12 16 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }