PC-Compounds ::= { { id { id cid 57369969 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25 }, aid2 { 5, 37, 6, 38, 26, 60, 26, 6, 7, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 11, 36, 12, 39, 13, 40, 41, 14, 42, 15, 43, 16, 44, 45, 20, 46, 20, 21, 47, 48, 22, 23, 49, 50, 24, 25, 51, 52, 53, 25, 57, 26, 54, 55, 24, 56, 58, 59 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 5, below 28, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 8, lbottom 36, right 11, rtop 12, rbottom 39, parity any, type planar }, planar { left 13, ltop 12, lbottom 42, right 14, rtop 15, rbottom 43, parity any, type planar }, planar { left 16, ltop 15, lbottom 46, right 20, rtop 17, rbottom 53, parity any, type planar }, planar { left 21, ltop 17, lbottom 57, right 25, rtop 19, rbottom 59, parity any, type planar }, planar { left 23, ltop 18, lbottom 56, right 24, rtop 19, rbottom 58, parity any, 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 }, conformers { { x { { 36448, 10, -4 }, { 10855, 10, -4 }, { 57641, 10, -4 }, { 43167, 10, -4 }, { 30408, 10, -4 }, { 15142, 10, -4 }, { 36548, 10, -4 }, { 1018, 10, -3 }, { 31514, 10, -4 }, { -4649, 10, -4 }, { -1022, 10, -3 }, { -24873, 10, -4 }, { -3434, 10, -3 }, { -43313, 10, -4 }, { -52661, 10, -4 }, { -51002, 10, -4 }, { -4606, 10, -3 }, { 2046, 10, -3 }, { -1057, 10, -3 }, { -47697, 10, -4 }, { -32264, 10, -4 }, { 34516, 10, -4 }, { 10038, 10, -4 }, { -143, 10, -4 }, { -24317, 10, -4 }, { 45193, 10, -4 }, { 32853, 10, -4 }, { 10209, 10, -4 }, { 34846, 10, -4 }, { 47453, 10, -4 }, { 12692, 10, -4 }, { 15402, 10, -4 }, { 32646, 10, -4 }, { 37259, 10, -4 }, { 20983, 10, -4 }, { -10872, 10, -4 }, { 4602, 10, -3 }, { 13538, 10, -4 }, { -3585, 10, -4 }, { -26881, 10, -4 }, { -26836, 10, -4 }, { -33867, 10, -4 }, { -43995, 10, -4 }, { -62946, 10, -4 }, { -51535, 10, -4 }, { -52766, 10, -4 }, { -48777, 10, -4 }, { -53191, 10, -4 }, { 18788, 10, -4 }, { 19486, 10, -4 }, { -1033, 10, -3 }, { -8201, 10, -4 }, { -46068, 10, -4 }, { 35509, 10, -4 }, { 36388, 10, -4 }, { 10878, 10, -4 }, { -2879, 10, -3 }, { -983, 10, -4 }, { -27974, 10, -4 }, { 64622, 10, -4 } }, y { { -37122, 10, -4 }, { -42442, 10, -4 }, { 24691, 10, -4 }, { 14422, 10, -4 }, { -28391, 10, -4 }, { -2885, 10, -3 }, { -14426, 10, -4 }, { -23583, 10, -4 }, { -4575, 10, -4 }, { -24934, 10, -4 }, { -32418, 10, -4 }, { -34666, 10, -4 }, { -27451, 10, -4 }, { -18357, 10, -4 }, { -11303, 10, -4 }, { 3624, 10, -4 }, { 26377, 10, -4 }, { 22985, 10, -4 }, { 42608, 10, -4 }, { 11474, 10, -4 }, { 30747, 10, -4 }, { 26954, 10, -4 }, { 28781, 10, -4 }, { 36807, 10, -4 }, { 37784, 10, -4 }, { 21266, 10, -4 }, { -32461, 10, -4 }, { -23212, 10, -4 }, { -10512, 10, -4 }, { -15264, 10, -4 }, { -12972, 10, -4 }, { -28877, 10, -4 }, { -8643, 10, -4 }, { 4717, 10, -4 }, { -2082, 10, -4 }, { -19424, 10, -4 }, { -37189, 10, -4 }, { -45501, 10, -4 }, { -37765, 10, -4 }, { -45417, 10, -4 }, { -31928, 10, -4 }, { -30023, 10, -4 }, { -15873, 10, -4 }, { -13633, 10, -4 }, { -15112, 10, -4 }, { 8435, 10, -4 }, { 30331, 10, -4 }, { 3073, 10, -3 }, { 2625, 10, -3 }, { 12062, 10, -4 }, { 53532, 10, -4 }, { 40291, 10, -4 }, { 6693, 10, -4 }, { 37873, 10, -4 }, { 23347, 10, -4 }, { 25917, 10, -4 }, { 28167, 10, -4 }, { 39628, 10, -4 }, { 40435, 10, -4 }, { 21024, 10, -4 } }, z { { -3758, 10, -4 }, { -12631, 10, -4 }, { 7925, 10, -4 }, { 22088, 10, -4 }, { -13357, 10, -4 }, { -11287, 10, -4 }, { -11662, 10, -4 }, { 2253, 10, -4 }, { -22146, 10, -4 }, { 4173, 10, -4 }, { 13828, 10, -4 }, { 16515, 10, -4 }, { 7375, 10, -4 }, { 11493, 10, -4 }, { 2119, 10, -4 }, { 2261, 10, -4 }, { -7894, 10, -4 }, { 762, 10, -3 }, { -7123, 10, -4 }, { -8121, 10, -4 }, { -11805, 10, -4 }, { 3096, 10, -4 }, { -1503, 10, -4 }, { 1989, 10, -4 }, { -3605, 10, -4 }, { 12156, 10, -4 }, { -23241, 10, -4 }, { -19294, 10, -4 }, { -1571, 10, -4 }, { -126, 10, -2 }, { 3293, 10, -4 }, { 10323, 10, -4 }, { -32244, 10, -4 }, { -21622, 10, -4 }, { -20551, 10, -4 }, { -2818, 10, -4 }, { -5469, 10, -4 }, { -21463, 10, -4 }, { 20609, 10, -4 }, { 1569, 10, -3 }, { 26956, 10, -4 }, { -3186, 10, -4 }, { 22056, 10, -4 }, { 5136, 10, -4 }, { -8108, 10, -4 }, { 11872, 10, -4 }, { 1973, 10, -4 }, { -15, 10, -1 }, { 17957, 10, -4 }, { 7574, 10, -4 }, { -6225, 10, -4 }, { -1758, 10, -3 }, { -1777, 10, -3 }, { 3185, 10, -4 }, { -7071, 10, -4 }, { -11974, 10, -4 }, { -21777, 10, -4 }, { 12476, 10, -4 }, { 6297, 10, -4 }, { 1376, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B657100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 177937, 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 { 40664, 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 { "10794284 68 17543061738433025256", "13561361 72 18335417997596357504", "14647877 51 18339641140016655344", "15326923 133 18271242725160798490", "15968369 26 18337939092160403740", "20531524 4 18336555979203674781", "20764821 26 18263944283082462229", "238918 7 18270108136429880888", "437795 96 18410575123439441779", "463206 1 17475522672636815036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 116, 10, -1 }, { 796, 10, -2 }, { 168, 10, -2 }, { 216, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { 313, 10, -2 }, { -113, 10, -2 }, { -3, 10, -1 }, { 22, 10, -2 }, { -149, 10, -2 }, { -62, 10, -2 }, { 554, 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 { 973018, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3114, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 91, 6, 121, 156, 146, 72, 3, 108, 28, 90, 136, 66, 153, 36, 32, 100, 21, 129, 7, 33, 18, 130, 126, 14, 52, 154, 9, 62, 40, 19, 65, 109, 96, 48, 70, 76, 117, 143, 26, 86, 54, 34, 135, 43, 94, 61, 17, 111, 41, 157, 97, 83, 132, 45, 103, 56, 77, 4, 15, 127, 55, 138, 102, 16, 93, 71, 80, 115, 139, 107, 58, 29, 2, 151, 110, 42, 95, 64, 150, 133, 114, 84, 113, 155, 123, 74, 92, 63, 142, 37, 147, 141, 50, 57, 24, 38, 148, 98, 82, 20, 67, 149, 131, 79, 152, 23, 112, 125, 120, 11, 158, 5, 59, 105, 116, 22, 30, 44, 87, 27, 35, 8, 60, 85, 140, 122, 144, 53, 51, 69, 13, 101, 49, 99, 145, 78, 39, 31, 128, 81, 118, 25, 134, 119, 88, 89, 10, 137, 47, 106, 104, 68, 124, 46, 12, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.68", "10 -0.29", "11 -0.29", "12 0.28", "13 -0.29", "14 -0.29", "15 0.28", "16 -0.29", "17 0.28", "18 0.14", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.06", "23 -0.29", "24 -0.29", "25 -0.29", "26 0.66", "3 -0.65", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "46 0.15", "5 0.28", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.28", "60 0.5", "8 0.14" } }, { 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 { 15, 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 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 3 4 26 anion" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 0, bond-chiral-undef 5, isotope-atom 0, covalent-unit 1, tautomers 1 } } }