PC-Compounds ::= { { id { id cid 5460412 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 22 }, aid2 { 7, 38, 9, 46, 20, 54, 20, 6, 7, 23, 24, 8, 25, 26, 9, 27, 10, 28, 29, 12, 30, 11, 31, 32, 20, 33, 34, 16, 35, 14, 15, 36, 37, 17, 39, 40, 19, 41, 42, 18, 43, 22, 44, 45, 21, 47, 48, 21, 49, 50, 51, 52, 53 }, 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, single, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 9, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 12, bottom 7, below 30, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 9, lbottom 35, right 16, rtop 18, rbottom 43, parity same, type planar }, planar { left 19, ltop 15, lbottom 49, right 21, rtop 18, rbottom 50, 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 { { -25886, 10, -4 }, { 2628, 10, -4 }, { -2966, 10, -3 }, { -1011, 10, -3 }, { -1497, 10, -3 }, { -7218, 10, -4 }, { -17807, 10, -4 }, { -14667, 10, -4 }, { -5329, 10, -4 }, { -7502, 10, -4 }, { -15192, 10, -4 }, { -8964, 10, -4 }, { 29821, 10, -4 }, { 32853, 10, -4 }, { 1658, 10, -3 }, { -10368, 10, -4 }, { 46332, 10, -4 }, { -8497, 10, -4 }, { 1343, 10, -3 }, { -17658, 10, -4 }, { 2478, 10, -4 }, { 49709, 10, -4 }, { -24507, 10, -4 }, { -9452, 10, -4 }, { 2682, 10, -4 }, { -5521, 10, -4 }, { -23956, 10, -4 }, { -16031, 10, -4 }, { -24685, 10, -4 }, { 1095, 10, -4 }, { 2288, 10, -4 }, { -5551, 10, -4 }, { -24833, 10, -4 }, { -964, 10, -3 }, { -10779, 10, -4 }, { 37985, 10, -4 }, { 294, 10, -2 }, { -20594, 10, -4 }, { 32743, 10, -4 }, { 24895, 10, -4 }, { 17389, 10, -4 }, { 875, 10, -3 }, { -13153, 10, -4 }, { 54281, 10, -4 }, { 46329, 10, -4 }, { 1066, 10, -3 }, { -17836, 10, -4 }, { -809, 10, -3 }, { 20422, 10, -4 }, { 1241, 10, -4 }, { 42155, 10, -4 }, { 59409, 10, -4 }, { 50205, 10, -4 }, { -31366, 10, -4 } }, y { { 32024, 10, -4 }, { 33664, 10, -4 }, { -38291, 10, -4 }, { -27475, 10, -4 }, { 14375, 10, -4 }, { 1148, 10, -4 }, { 20351, 10, -4 }, { -9968, 10, -4 }, { 24306, 10, -4 }, { -23524, 10, -4 }, { -35093, 10, -4 }, { 30687, 10, -4 }, { -1691, 10, -4 }, { -6358, 10, -4 }, { -7509, 10, -4 }, { 23807, 10, -4 }, { -1395, 10, -4 }, { 8954, 10, -4 }, { -2692, 10, -4 }, { -33168, 10, -4 }, { 4438, 10, -4 }, { -6589, 10, -4 }, { 12902, 10, -4 }, { 21648, 10, -4 }, { 2631, 10, -4 }, { -2026, 10, -4 }, { 134, 10, -2 }, { -7134, 10, -4 }, { -11089, 10, -4 }, { 15596, 10, -4 }, { -22527, 10, -4 }, { -26126, 10, -4 }, { -3619, 10, -3 }, { -44451, 10, -4 }, { 41407, 10, -4 }, { -4725, 10, -4 }, { 9273, 10, -4 }, { 38513, 10, -4 }, { -17326, 10, -4 }, { -2942, 10, -4 }, { -18446, 10, -4 }, { -5329, 10, -4 }, { 29202, 10, -4 }, { -4445, 10, -4 }, { 9568, 10, -4 }, { 35396, 10, -4 }, { 5077, 10, -4 }, { 3998, 10, -4 }, { -5249, 10, -4 }, { 7297, 10, -4 }, { -3453, 10, -4 }, { -2711, 10, -4 }, { -17523, 10, -4 }, { -36918, 10, -4 } }, z { { -12557, 10, -4 }, { -9848, 10, -4 }, { 7629, 10, -4 }, { 11607, 10, -4 }, { -24596, 10, -4 }, { -24331, 10, -4 }, { -10698, 10, -4 }, { -16876, 10, -4 }, { -2612, 10, -4 }, { -17373, 10, -4 }, { -10954, 10, -4 }, { 10526, 10, -4 }, { 10363, 10, -4 }, { -3896, 10, -4 }, { 15381, 10, -4 }, { 21962, 10, -4 }, { -9171, 10, -4 }, { 23063, 10, -4 }, { 29259, 10, -4 }, { 3847, 10, -4 }, { 32334, 10, -4 }, { -2306, 10, -3 }, { -29833, 10, -4 }, { -30685, 10, -4 }, { -19898, 10, -4 }, { -34694, 10, -4 }, { -489, 10, -3 }, { -6401, 10, -4 }, { -21203, 10, -4 }, { -1155, 10, -4 }, { -12521, 10, -4 }, { -27851, 10, -4 }, { -16054, 10, -4 }, { -12197, 10, -4 }, { 10673, 10, -4 }, { 17036, 10, -4 }, { 1056, 10, -3 }, { -17507, 10, -4 }, { -4185, 10, -4 }, { -10622, 10, -4 }, { 15748, 10, -4 }, { 8107, 10, -4 }, { 3098, 10, -3 }, { -2261, 10, -4 }, { -9367, 10, -4 }, { -4641, 10, -4 }, { 27394, 10, -4 }, { 13386, 10, -4 }, { 37177, 10, -4 }, { 42772, 10, -4 }, { -30334, 10, -4 }, { -26321, 10, -4 }, { -23124, 10, -4 }, { 17191, 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 "005351BC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 148989, 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 { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11112662 9 18046655341873687041", "11244481 83 17323770727581461410", "13615921 28 15876814447841282966", "14251740 79 17487895606270677334", "14932701 244 18264488571856740552", "15003188 3 17623803115906709989", "20397935 3 17032129524626169082", "20600515 1 17257303931333267864", "20905425 154 16527728681537897801", "35225 105 18410290268307781255", "539174 4 12358418667969910219", "6786 2 17907040385975747150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 537, 10, -2 }, { 496, 10, -2 }, { 362, 10, -2 }, { 1011, 10, -2 }, { 548, 10, -2 }, { -114, 10, -2 }, { -232, 10, -2 }, { 378, 10, -2 }, { -513, 10, -2 }, { -49, 10, -2 }, { -4, 10, -2 }, { -97, 10, -2 }, { 57, 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 { 806503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 158, 51, 64, 124, 45, 9, 50, 133, 46, 106, 100, 21, 144, 79, 107, 135, 74, 80, 12, 75, 17, 94, 31, 32, 112, 85, 28, 84, 141, 68, 44, 105, 81, 24, 26, 123, 65, 151, 4, 140, 73, 146, 120, 163, 23, 92, 145, 126, 56, 164, 142, 61, 54, 3, 114, 131, 150, 90, 104, 36, 27, 47, 118, 139, 99, 162, 34, 152, 89, 1, 159, 128, 72, 53, 147, 103, 129, 66, 13, 25, 97, 55, 70, 62, 91, 19, 149, 83, 8, 37, 155, 165, 77, 82, 49, 57, 42, 18, 14, 116, 108, 33, 127, 148, 52, 154, 71, 88, 30, 41, 113, 87, 115, 29, 98, 136, 111, 95, 11, 121, 143, 69, 157, 58, 153, 67, 59, 101, 35, 156, 39, 43, 96, 63, 134, 16, 161, 10, 132, 76, 160, 137, 40, 48, 122, 109, 110, 93, 5, 138, 102, 125, 60, 130, 86, 117, 6, 38, 20, 78, 22, 119, 15, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.06", "12 -0.29", "15 0.14", "16 -0.29", "18 0.28", "19 -0.29", "2 -0.68", "20 0.66", "21 -0.29", "3 -0.65", "35 0.15", "38 0.4", "4 -0.57", "43 0.15", "46 0.4", "49 0.15", "50 0.15", "54 0.5", "7 0.28", "9 0.42" } }, { 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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 13 14 15 17 19 hydrophobe", "5 5 6 8 10 11 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }