PC-Compounds ::= { { id { id cid 17473 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 17, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 36, 36 }, aid2 { 7, 12, 15, 18, 8, 12, 17, 19, 25, 26, 31, 32, 23, 49, 24, 50, 28, 31, 27, 52, 29, 53, 30, 54, 35, 57, 33, 58, 35, 59, 37, 26, 33, 34, 33, 37, 55, 24, 25, 38, 26, 39, 28, 40, 41, 29, 30, 42, 45, 46, 31, 43, 32, 44, 47, 35, 48, 36, 51, 37, 56 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 23, above 5, top 24, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 26, bottom 23, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 23, bottom 28, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 21, bottom 24, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 30, bottom 29, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 10, top 31, bottom 27, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 11, top 27, bottom 32, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 29, bottom 8, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 30, bottom 35, below 48, parity clockwise, 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 { { 408, 10, -4 }, { -24012, 10, -4 }, { 3455, 10, -3 }, { -163, 10, -2 }, { 48617, 10, -4 }, { 3791, 10, -3 }, { 15179, 10, -4 }, { -27503, 10, -4 }, { -55639, 10, -4 }, { -48725, 10, -4 }, { -37316, 10, -4 }, { -884, 10, -3 }, { -10597, 10, -4 }, { 43662, 10, -4 }, { -376, 10, -3 }, { 385, 10, -4 }, { -3273, 10, -3 }, { -835, 10, -4 }, { -26152, 10, -4 }, { 6438, 10, -4 }, { 28653, 10, -4 }, { 25115, 10, -4 }, { 34661, 10, -4 }, { 31396, 10, -4 }, { 3161, 10, -3 }, { 36208, 10, -4 }, { -44307, 10, -4 }, { 17022, 10, -4 }, { -39288, 10, -4 }, { -33438, 10, -4 }, { -25874, 10, -4 }, { -20051, 10, -4 }, { 33266, 10, -4 }, { 16816, 10, -4 }, { -8939, 10, -4 }, { 9155, 10, -4 }, { 13258, 10, -4 }, { 29182, 10, -4 }, { 20584, 10, -4 }, { 38121, 10, -4 }, { 46859, 10, -4 }, { -47735, 10, -4 }, { -38214, 10, -4 }, { -32506, 10, -4 }, { 10237, 10, -4 }, { 1461, 10, -3 }, { -22099, 10, -4 }, { -19853, 10, -4 }, { 503, 10, -2 }, { 35123, 10, -4 }, { 13629, 10, -4 }, { -52978, 10, -4 }, { -4513, 10, -3 }, { -3821, 10, -3 }, { 28235, 10, -4 }, { -18, 10, -4 }, { -3385, 10, -4 }, { -4379, 10, -4 }, { -33207, 10, -4 } }, y { { -38631, 10, -4 }, { -22735, 10, -4 }, { -12673, 10, -4 }, { 5558, 10, -4 }, { -14454, 10, -4 }, { 10621, 10, -4 }, { -32965, 10, -4 }, { -7919, 10, -4 }, { 16874, 10, -4 }, { -11247, 10, -4 }, { 34349, 10, -4 }, { -254, 10, -2 }, { 39306, 10, -4 }, { 27388, 10, -4 }, { -46817, 10, -4 }, { 24095, 10, -4 }, { -32625, 10, -4 }, { -46332, 10, -4 }, { -24686, 10, -4 }, { 33999, 10, -4 }, { 9666, 10, -4 }, { 30664, 10, -4 }, { -13239, 10, -4 }, { 85, 10, -3 }, { -21354, 10, -4 }, { 771, 10, -4 }, { 12336, 10, -4 }, { -25608, 10, -4 }, { -846, 10, -4 }, { 23066, 10, -4 }, { -4834, 10, -4 }, { 17907, 10, -4 }, { 22847, 10, -4 }, { 5317, 10, -4 }, { 27091, 10, -4 }, { 12884, 10, -4 }, { 26777, 10, -4 }, { -16351, 10, -4 }, { 2583, 10, -4 }, { -30108, 10, -4 }, { 3305, 10, -4 }, { 10998, 10, -4 }, { 269, 10, -4 }, { 26531, 10, -4 }, { -17043, 10, -4 }, { -31994, 10, -4 }, { -13693, 10, -4 }, { 16861, 10, -4 }, { -23713, 10, -4 }, { 9292, 10, -4 }, { -4811, 10, -4 }, { 17873, 10, -4 }, { -19402, 10, -4 }, { 31443, 10, -4 }, { 40172, 10, -4 }, { 9145, 10, -4 }, { 45483, 10, -4 }, { -42131, 10, -4 }, { -42146, 10, -4 } }, z { { -7807, 10, -4 }, { -11887, 10, -4 }, { -2613, 10, -4 }, { 9399, 10, -4 }, { 23806, 10, -4 }, { 24443, 10, -4 }, { -4425, 10, -4 }, { -6528, 10, -4 }, { 14992, 10, -4 }, { 11136, 10, -4 }, { 707, 10, -4 }, { -6984, 10, -4 }, { 1639, 10, -4 }, { -3614, 10, -4 }, { 5508, 10, -4 }, { 14587, 10, -4 }, { -251, 10, -3 }, { -20629, 10, -4 }, { -26618, 10, -4 }, { -29981, 10, -4 }, { -6171, 10, -4 }, { -16734, 10, -4 }, { 21069, 10, -4 }, { 1659, 10, -3 }, { 8552, 10, -4 }, { 2182, 10, -4 }, { 7577, 10, -4 }, { 7541, 10, -4 }, { 13457, 10, -4 }, { 8534, 10, -4 }, { 7304, 10, -4 }, { 3336, 10, -4 }, { -844, 10, -3 }, { -12018, 10, -4 }, { 7276, 10, -4 }, { -19903, 10, -4 }, { -22773, 10, -4 }, { 30008, 10, -4 }, { 1717, 10, -3 }, { 7523, 10, -4 }, { 1544, 10, -4 }, { -2746, 10, -4 }, { 2432, 10, -3 }, { 18902, 10, -4 }, { 7648, 10, -4 }, { 16093, 10, -4 }, { 12526, 10, -4 }, { -7577, 10, -4 }, { 26261, 10, -4 }, { 33663, 10, -4 }, { -10057, 10, -4 }, { 24291, 10, -4 }, { 15024, 10, -4 }, { -853, 10, -3 }, { -18501, 10, -4 }, { -24283, 10, -4 }, { 4098, 10, -4 }, { 14099, 10, -4 }, { -4818, 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 "0000444100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486151, 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 { 127028, 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 { "10032420 55 17620486035086709229", "10815517 723 18336537296966095594", "11513181 2 18201726162914997126", "12422481 6 18118960295883556745", "12553582 1 17982449600887771911", "12788726 201 17981892144345566175", "13965767 371 18195230140690867930", "14725015 67 16101343024188387744", "15001296 14 18264499536174719164", "15297060 5 18059031556646486738", "15420108 30 18408601470672959636", "19319366 153 17610634380756865179", "1979834 28 18269000782450084147", "20511986 3 18335702809858031613", "20764821 26 18271506659528190481", "21315764 21 17682083880841239447", "23559900 14 18124044420439238517", "3493558 16 16761694383846953321", "35225 105 17847058917329517854", "463206 1 18049169057198394088", "474144 1 18187656854610832933", "5776283 40 18054261858441888510", "6287921 2 18412829053715421134", "86090 222 16387603105558139484" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65353, 10, -2 }, { 881, 10, -2 }, { 611, 10, -2 }, { 238, 10, -2 }, { 337, 10, -2 }, { 325, 10, -2 }, { -69, 10, -2 }, { -226, 10, -2 }, { 523, 10, -2 }, { 57, 10, -2 }, { -294, 10, -2 }, { -128, 10, -2 }, { -4, 10, -1 }, { -295, 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 { 1344975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 60, 41, 96, 67, 18, 111, 52, 87, 69, 72, 6, 112, 24, 5, 110, 98, 102, 20, 100, 105, 59, 94, 4, 89, 2, 65, 79, 85, 26, 34, 31, 30, 56, 107, 38, 3, 62, 8, 80, 53, 37, 40, 15, 109, 95, 70, 118, 113, 120, 39, 115, 75, 9, 73, 12, 16, 43, 36, 27, 57, 10, 119, 48, 117, 28, 58, 90, 64, 121, 51, 74, 11, 86, 97, 66, 99, 35, 114, 81, 46, 32, 7, 17, 55, 29, 125, 23, 33, 50, 101, 71, 68, 45, 103, 91, 108, 19, 106, 44, 93, 42, 61, 124, 78, 88, 77, 76, 54, 116, 25, 14, 13, 22, 82, 21, 49, 123, 122, 47, 104, 84, 63, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.51", "10 -0.68", "11 -0.68", "12 -0.54", "13 -0.65", "14 -0.57", "15 -0.77", "16 -0.57", "17 -0.77", "18 -0.7", "19 -0.7", "2 1.51", "20 -0.57", "21 -0.47", "22 -0.49", "23 0.28", "24 0.28", "25 0.28", "26 0.58", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.28", "31 0.56", "32 0.34", "33 0.69", "34 -0.04", "35 0.66", "36 -0.14", "37 0.62", "4 -0.56", "49 0.4", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.4", "54 0.4", "55 0.37", "56 0.15", "57 0.5", "58 0.5", "59 0.5", "6 -0.68", "7 -0.55", "8 -0.55", "9 -0.68" } }, { 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 { 112, 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 { "25", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 22 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "1 9 donor", "3 13 16 35 anion", "5 3 23 24 25 26 rings", "6 21 22 33 34 36 37 rings", "6 4 27 29 30 31 32 rings" } } }, count { heavy-atom 37, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }