PC-Compounds ::= { { id { id cid 70627979 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 37, 9, 38, 15, 53, 27, 65, 27, 7, 8, 11, 28, 9, 12, 29, 10, 30, 10, 31, 32, 33, 14, 34, 35, 13, 36, 15, 39, 18, 40, 16, 41, 17, 19, 42, 20, 43, 44, 21, 45, 46, 47, 48, 22, 49, 50, 23, 51, 52, 24, 54, 55, 25, 56, 57, 26, 58, 59, 27, 60, 61, 62, 63, 64 }, order { 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, double, single, single, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 16, below 41, parity any, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 19, below 42, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 36, right 13, rtop 39, rbottom 15, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 40, right 18, rtop 21, rbottom 45, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 43578, 10, -4 }, { 4581, 10, -3 }, { -3042, 10, -4 }, { -26119, 10, -4 }, { -3949, 10, -4 }, { 23933, 10, -4 }, { 25315, 10, -4 }, { 38486, 10, -4 }, { 38036, 10, -4 }, { 46005, 10, -4 }, { 14772, 10, -4 }, { 13413, 10, -4 }, { 632, 10, -3 }, { 13271, 10, -4 }, { -5816, 10, -4 }, { -18516, 10, -4 }, { -23094, 10, -4 }, { 4485, 10, -4 }, { -3027, 10, -3 }, { -34095, 10, -4 }, { -561, 10, -3 }, { -38007, 10, -4 }, { -4094, 10, -4 }, { -43979, 10, -4 }, { -14495, 10, -4 }, { -48355, 10, -4 }, { -13983, 10, -4 }, { 20071, 10, -4 }, { 27105, 10, -4 }, { 3977, 10, -3 }, { 35801, 10, -4 }, { 56472, 10, -4 }, { 45719, 10, -4 }, { 4873, 10, -4 }, { 18325, 10, -4 }, { 10382, 10, -4 }, { 5287, 10, -3 }, { 53808, 10, -4 }, { 9448, 10, -4 }, { 20231, 10, -4 }, { -8169, 10, -4 }, { -16091, 10, -4 }, { -26444, 10, -4 }, { -14559, 10, -4 }, { 4594, 10, -4 }, { -33918, 10, -4 }, { -27336, 10, -4 }, { -38625, 10, -4 }, { -43119, 10, -4 }, { -30687, 10, -4 }, { -15563, 10, -4 }, { -5452, 10, -4 }, { 4878, 10, -4 }, { -2921, 10, -3 }, { -45302, 10, -4 }, { -4827, 10, -4 }, { 5955, 10, -4 }, { -52591, 10, -4 }, { -36636, 10, -4 }, { -13036, 10, -4 }, { -24486, 10, -4 }, { -39892, 10, -4 }, { -56035, 10, -4 }, { -52524, 10, -4 }, { -25782, 10, -4 } }, y { { 615, 10, -3 }, { -21246, 10, -4 }, { -45301, 10, -4 }, { 15135, 10, -4 }, { 12453, 10, -4 }, { 6055, 10, -4 }, { -9021, 10, -4 }, { 10373, 10, -4 }, { -10031, 10, -4 }, { 2893, 10, -4 }, { 9274, 10, -4 }, { -15041, 10, -4 }, { -2521, 10, -3 }, { 23781, 10, -4 }, { -3171, 10, -3 }, { -31216, 10, -4 }, { -16942, 10, -4 }, { 32557, 10, -4 }, { -38848, 10, -4 }, { -16635, 10, -4 }, { 2906, 10, -3 }, { -2443, 10, -4 }, { 37196, 10, -4 }, { 5863, 10, -4 }, { 33821, 10, -4 }, { 1959, 10, -3 }, { 19441, 10, -4 }, { 11042, 10, -4 }, { -14253, 10, -4 }, { 21215, 10, -4 }, { -11158, 10, -4 }, { 989, 10, -4 }, { 8905, 10, -4 }, { 491, 10, -3 }, { 4065, 10, -4 }, { -10828, 10, -4 }, { 8972, 10, -4 }, { -2138, 10, -3 }, { -29402, 10, -4 }, { 27479, 10, -4 }, { -26617, 10, -4 }, { -36539, 10, -4 }, { -11865, 10, -4 }, { -11225, 10, -4 }, { 42797, 10, -4 }, { -33723, 10, -4 }, { -48987, 10, -4 }, { -39992, 10, -4 }, { -21673, 10, -4 }, { -22113, 10, -4 }, { 30997, 10, -4 }, { 18406, 10, -4 }, { -45354, 10, -4 }, { 2687, 10, -4 }, { -3173, 10, -4 }, { 47894, 10, -4 }, { 35548, 10, -4 }, { 643, 10, -4 }, { 7266, 10, -4 }, { 40227, 10, -4 }, { 35821, 10, -4 }, { 25166, 10, -4 }, { 18737, 10, -4 }, { 25401, 10, -4 }, { 5861, 10, -4 } }, z { { 18495, 10, -4 }, { -3515, 10, -4 }, { -10125, 10, -4 }, { -29053, 10, -4 }, { -25053, 10, -4 }, { 3839, 10, -4 }, { 1105, 10, -4 }, { 5895, 10, -4 }, { -7517, 10, -4 }, { -5109, 10, -4 }, { 1559, 10, -3 }, { -5617, 10, -4 }, { -477, 10, -4 }, { 19229, 10, -4 }, { -667, 10, -3 }, { 2212, 10, -4 }, { 5934, 10, -4 }, { 14149, 10, -4 }, { -41, 10, -2 }, { 16593, 10, -4 }, { 3606, 10, -4 }, { 20847, 10, -4 }, { -9321, 10, -4 }, { 9479, 10, -4 }, { -20045, 10, -4 }, { 14355, 10, -4 }, { -24728, 10, -4 }, { -5173, 10, -4 }, { 10613, 10, -4 }, { 5105, 10, -4 }, { -18192, 10, -4 }, { -2525, 10, -4 }, { -14277, 10, -4 }, { 13823, 10, -4 }, { 24587, 10, -4 }, { -15169, 10, -4 }, { 18989, 10, -4 }, { -9045, 10, -4 }, { 907, 10, -3 }, { 26737, 10, -4 }, { -16107, 10, -4 }, { 11525, 10, -4 }, { -3183, 10, -4 }, { 9749, 10, -4 }, { 17786, 10, -4 }, { -13066, 10, -4 }, { -701, 10, -3 }, { 2861, 10, -4 }, { 12986, 10, -4 }, { 25461, 10, -4 }, { 7807, 10, -4 }, { 1185, 10, -4 }, { -1577, 10, -3 }, { 24927, 10, -4 }, { 29008, 10, -4 }, { -6997, 10, -4 }, { -13419, 10, -4 }, { 5156, 10, -4 }, { 1478, 10, -4 }, { -28808, 10, -4 }, { -15994, 10, -4 }, { 18492, 10, -4 }, { 22109, 10, -4 }, { 6069, 10, -4 }, { -32235, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B28B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 375073, 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 { 71107, 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 { "12156800 1 17480073735757947964", "13402501 40 18338805503106770945", "20587220 17 17700408080038370529", "20764821 26 18267004090576815791", "238 59 17760060953319523309", "25223398 141 18043541512538750716", "25265897 201 17129336167133970255", "35225 105 17027359740369334333", "3524813 1 18336271120030118083", "4409770 3 18337662023882961090", "5283178 26 18410296913054516421", "6287921 2 17330275481579396510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 82, 10, -1 }, { 576, 10, -2 }, { 238, 10, -2 }, { 158, 10, -2 }, { 166, 10, -2 }, { 113, 10, -2 }, { 145, 10, -2 }, { -352, 10, -2 }, { -351, 10, -2 }, { 196, 10, -2 }, { -146, 10, -2 }, { -226, 10, -2 }, { 125, 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 { 1024133, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 14, 128, 89, 54, 110, 39, 49, 114, 86, 37, 120, 61, 77, 96, 48, 27, 92, 119, 94, 38, 16, 123, 99, 33, 8, 70, 105, 76, 129, 58, 56, 106, 17, 12, 24, 115, 104, 66, 55, 62, 25, 100, 2, 88, 121, 34, 43, 122, 79, 84, 47, 80, 5, 130, 26, 97, 28, 117, 107, 74, 131, 7, 21, 111, 103, 81, 65, 109, 90, 18, 42, 22, 63, 69, 53, 4, 83, 118, 112, 31, 125, 126, 68, 13, 36, 50, 73, 11, 44, 85, 35, 41, 124, 102, 46, 23, 98, 113, 91, 127, 3, 51, 93, 60, 57, 75, 6, 40, 108, 52, 72, 101, 95, 32, 10, 20, 59, 45, 87, 19, 29, 15, 67, 71, 9, 78, 116, 64, 82, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "18 -0.29", "2 -0.68", "21 0.14", "25 0.06", "27 0.66", "3 -0.68", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.65", "40 0.15", "45 0.15", "5 -0.57", "53 0.4", "65 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 27 anion", "4 18 21 23 25 hydrophobe", "5 16 17 20 22 24 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }