PC-Compounds ::= { { id { id cid 20849233 }, 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, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -12618, 10, -4 }, { 25777, 10, -4 }, { 9961, 10, -4 }, { -16644, 10, -4 }, { -10747, 10, -4 }, { -3125, 10, -3 }, { 3584, 10, -4 }, { -3609, 10, -3 }, { 5715, 10, -4 }, { -37747, 10, -4 }, { -3499, 10, -3 }, { 7346, 10, -4 }, { -29728, 10, -4 }, { -16484, 10, -4 }, { 7243, 10, -4 }, { -11767, 10, -4 }, { 15918, 10, -4 }, { 1161, 10, -4 }, { 28943, 10, -4 }, { 36439, 10, -4 }, { 42458, 10, -4 }, { 32022, 10, -4 }, { 21497, 10, -4 }, { -1079, 10, -3 }, { -17119, 10, -4 }, { -3434, 10, -3 }, { -36675, 10, -4 }, { 9888, 10, -4 }, { 7267, 10, -4 }, { -38403, 10, -4 }, { 5667, 10, -4 }, { -41616, 10, -4 }, { -27758, 10, -4 }, { -44359, 10, -4 }, { 8343, 10, -4 }, { -28396, 10, -4 }, { -37262, 10, -4 }, { -17626, 10, -4 }, { -8856, 10, -4 }, { 9775, 10, -4 }, { -3004, 10, -4 }, { -19472, 10, -4 }, { -10207, 10, -4 }, { 11378, 10, -4 }, { -212, 10, -4 }, { 9157, 10, -4 }, { 44, 10, -2 }, { 34513, 10, -4 }, { 30686, 10, -4 }, { 44772, 10, -4 }, { 49118, 10, -4 }, { 48743, 10, -4 }, { 26859, 10, -4 }, { 37184, 10, -4 } }, y { { 31538, 10, -4 }, { 10956, 10, -4 }, { -5503, 10, -4 }, { 19775, 10, -4 }, { 31626, 10, -4 }, { 17338, 10, -4 }, { 31638, 10, -4 }, { 8134, 10, -4 }, { 27096, 10, -4 }, { -5091, 10, -4 }, { -12464, 10, -4 }, { 14266, 10, -4 }, { -26663, 10, -4 }, { -26969, 10, -4 }, { 2841, 10, -4 }, { -41324, 10, -4 }, { -8438, 10, -4 }, { -41708, 10, -4 }, { -957, 10, -3 }, { 283, 10, -4 }, { -5908, 10, -4 }, { -10981, 10, -4 }, { -872, 10, -4 }, { 10858, 10, -4 }, { 38106, 10, -4 }, { 13668, 10, -4 }, { 26819, 10, -4 }, { 26063, 10, -4 }, { 41959, 10, -4 }, { 12656, 10, -4 }, { 34715, 10, -4 }, { -10783, 10, -4 }, { -7207, 10, -4 }, { -13172, 10, -4 }, { 11999, 10, -4 }, { -31551, 10, -4 }, { -32498, 10, -4 }, { -22022, 10, -4 }, { -21422, 10, -4 }, { 5695, 10, -4 }, { -1047, 10, -4 }, { -46965, 10, -4 }, { -46329, 10, -4 }, { -1589, 10, -3 }, { -37205, 10, -4 }, { -36366, 10, -4 }, { -52064, 10, -4 }, { -17997, 10, -4 }, { 9217, 10, -4 }, { 3988, 10, -4 }, { -14197, 10, -4 }, { 1643, 10, -4 }, { -19664, 10, -4 }, { -14594, 10, -4 } }, z { { 13066, 10, -4 }, { 21747, 10, -4 }, { 22666, 10, -4 }, { 5933, 10, -4 }, { -1146, 10, -4 }, { 5838, 10, -4 }, { -5544, 10, -4 }, { -5103, 10, -4 }, { -19699, 10, -4 }, { -3615, 10, -4 }, { 9169, 10, -4 }, { -23259, 10, -4 }, { 6852, 10, -4 }, { -841, 10, -4 }, { -13526, 10, -4 }, { -3169, 10, -4 }, { -18281, 10, -4 }, { -11164, 10, -4 }, { -15281, 10, -4 }, { -6816, 10, -4 }, { 5867, 10, -4 }, { 15822, 10, -4 }, { 20481, 10, -4 }, { 7622, 10, -4 }, { -7015, 10, -4 }, { 15694, 10, -4 }, { 4663, 10, -4 }, { 1465, 10, -4 }, { -4863, 10, -4 }, { -14712, 10, -4 }, { -27449, 10, -4 }, { -12029, 10, -4 }, { 15486, 10, -4 }, { 14823, 10, -4 }, { -33851, 10, -4 }, { 16582, 10, -4 }, { 1406, 10, -4 }, { -10553, 10, -4 }, { 4751, 10, -4 }, { -3339, 10, -4 }, { -13042, 10, -4 }, { -8552, 10, -4 }, { 6458, 10, -4 }, { -2475, 10, -3 }, { -2104, 10, -3 }, { -5944, 10, -4 }, { -12605, 10, -4 }, { -19291, 10, -4 }, { -4303, 10, -4 }, { -12937, 10, -4 }, { 3161, 10, -4 }, { 10752, 10, -4 }, { 11541, 10, -4 }, { 24803, 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 "013E225100000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158349, 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 { 35577, 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 { "10366900 7 17988640735941301812", "13947920 75 18188227411621404590", "14081887 123 18271240508857537733", "17093844 170 18193844742869845799", "19930381 70 9190851773145776166", "20600515 1 18410847776621950097", "20905425 154 17761782066921458029", "21421861 104 17829615302983722017", "35225 105 17981856723406890919", "445580 8 17824557270223111089", "57091435 65 17403737138764457995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 654, 10, -2 }, { 508, 10, -2 }, { 225, 10, -2 }, { 14, 10, -2 }, { 206, 10, -2 }, { -31, 10, -2 }, { 186, 10, -2 }, { -175, 10, -2 }, { -319, 10, -2 }, { 121, 10, -2 }, { 204, 10, -2 }, { -42, 10, -2 }, { -37, 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 { 873768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 55, 83, 28, 6, 56, 52, 91, 106, 90, 30, 87, 60, 41, 4, 86, 96, 64, 93, 21, 44, 51, 63, 2, 108, 74, 58, 98, 9, 23, 114, 66, 33, 94, 70, 31, 54, 115, 3, 75, 19, 62, 26, 100, 20, 11, 82, 32, 42, 92, 81, 76, 36, 71, 107, 78, 57, 99, 113, 61, 43, 68, 35, 13, 15, 53, 22, 88, 112, 110, 89, 102, 69, 24, 47, 117, 8, 39, 84, 17, 34, 79, 67, 25, 12, 45, 18, 116, 103, 80, 97, 48, 59, 46, 38, 85, 77, 37, 109, 72, 29, 65, 1, 104, 50, 14, 10, 95, 40, 101, 105, 49, 111, 73, 5, 27, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.9", "20 0.14", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }