PC-Compounds ::= { { id { id cid 59755719 }, 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 }, element { 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 16, 17, 18, 18, 19, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 4, 37, 15, 15, 7, 8, 22, 6, 9, 23, 24, 10, 25, 26, 11, 27, 28, 9, 29, 30, 15, 31, 32, 12, 33, 13, 34, 14, 35, 36, 17, 38, 17, 18, 39, 40, 41, 20, 42, 20, 21, 43, 44, 45, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 8, below 22, parity any, type tetrahedral }, planar { left 8, ltop 4, lbottom 29, right 9, rtop 30, rbottom 5, parity opposite, type planar }, planar { left 11, ltop 7, lbottom 33, right 12, rtop 13, rbottom 34, parity same, type planar }, planar { left 14, ltop 13, lbottom 38, right 17, rtop 16, rbottom 41, parity same, type planar }, planar { left 18, ltop 16, lbottom 42, right 20, rtop 19, 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 }, conformers { { x { { -48922, 10, -4 }, { 39157, 10, -4 }, { 24113, 10, -4 }, { -4023, 10, -3 }, { -7488, 10, -4 }, { 2925, 10, -4 }, { -4118, 10, -3 }, { -2604, 10, -3 }, { -21469, 10, -4 }, { 16702, 10, -4 }, { -36395, 10, -4 }, { -25858, 10, -4 }, { -1756, 10, -3 }, { -6615, 10, -4 }, { 2781, 10, -3 }, { 11829, 10, -4 }, { 5861, 10, -4 }, { 22929, 10, -4 }, { 40867, 10, -4 }, { 3589, 10, -3 }, { 43674, 10, -4 }, { -43878, 10, -4 }, { -8061, 10, -4 }, { -4014, 10, -4 }, { -342, 10, -4 }, { 3657, 10, -4 }, { -51696, 10, -4 }, { -35908, 10, -4 }, { -19218, 10, -4 }, { -28388, 10, -4 }, { 20052, 10, -4 }, { 15952, 10, -4 }, { -41861, 10, -4 }, { -23272, 10, -4 }, { -23801, 10, -4 }, { -13309, 10, -4 }, { -57927, 10, -4 }, { -9278, 10, -4 }, { 4283, 10, -4 }, { 1511, 10, -3 }, { 1242, 10, -3 }, { 20205, 10, -4 }, { 50125, 10, -4 }, { 33925, 10, -4 }, { 43319, 10, -4 }, { 34624, 10, -4 }, { 47587, 10, -4 }, { 51123, 10, -4 } }, y { { 13667, 10, -4 }, { 30866, 10, -4 }, { 19906, 10, -4 }, { 9912, 10, -4 }, { 25803, 10, -4 }, { 22907, 10, -4 }, { -5277, 10, -4 }, { 1449, 10, -3 }, { 20783, 10, -4 }, { 2843, 10, -3 }, { -13339, 10, -4 }, { -21626, 10, -4 }, { -23905, 10, -4 }, { -33844, 10, -4 }, { 26168, 10, -4 }, { -17846, 10, -4 }, { -31259, 10, -4 }, { -14333, 10, -4 }, { -22749, 10, -4 }, { -16536, 10, -4 }, { -12219, 10, -4 }, { 15025, 10, -4 }, { 36641, 10, -4 }, { 21411, 10, -4 }, { 27397, 10, -4 }, { 12121, 10, -4 }, { -7972, 10, -4 }, { -7847, 10, -4 }, { 12525, 10, -4 }, { 22782, 10, -4 }, { 23924, 10, -4 }, { 39247, 10, -4 }, { -12379, 10, -4 }, { -27005, 10, -4 }, { -27926, 10, -4 }, { -14467, 10, -4 }, { 10924, 10, -4 }, { -44289, 10, -4 }, { -9951, 10, -4 }, { -17823, 10, -4 }, { -39821, 10, -4 }, { -9868, 10, -4 }, { -28188, 10, -4 }, { -3026, 10, -3 }, { -13593, 10, -4 }, { -6696, 10, -4 }, { -16953, 10, -4 }, { -4987, 10, -4 } }, z { { -5978, 10, -4 }, { 3575, 10, -4 }, { 16811, 10, -4 }, { 467, 10, -3 }, { -11134, 10, -4 }, { -245, 10, -4 }, { 6927, 10, -4 }, { 2279, 10, -4 }, { -8664, 10, -4 }, { -3846, 10, -4 }, { -486, 10, -3 }, { -4328, 10, -4 }, { 797, 10, -3 }, { 5326, 10, -4 }, { 6464, 10, -4 }, { -1973, 10, -4 }, { 1104, 10, -4 }, { 7486, 10, -4 }, { -7897, 10, -4 }, { 4812, 10, -4 }, { -18498, 10, -4 }, { 1366, 10, -3 }, { -12738, 10, -4 }, { -2057, 10, -3 }, { 9221, 10, -4 }, { 1432, 10, -4 }, { 8559, 10, -4 }, { 16174, 10, -4 }, { 10514, 10, -4 }, { -16818, 10, -4 }, { -13273, 10, -4 }, { -5519, 10, -4 }, { -14203, 10, -4 }, { -13426, 10, -4 }, { 16043, 10, -4 }, { 11553, 10, -4 }, { -3541, 10, -4 }, { 6877, 10, -4 }, { -1459, 10, -4 }, { -12418, 10, -4 }, { -414, 10, -4 }, { 17012, 10, -4 }, { -5663, 10, -4 }, { -11804, 10, -4 }, { 12178, 10, -4 }, { -21229, 10, -4 }, { -2756, 10, -3 }, { -15004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038FCCC700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158826, 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 { 35576, 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 { "10498660 4 18191587441540878615", "10616163 171 17975409427824339681", "11513181 2 18129945718505130254", "12038231 1 18408881866968859051", "12422481 6 18195785557777678048", "12553582 1 18193831548782806333", "13122387 1 17904761072611619419", "13140716 1 18409735049838344203", "13402501 40 18337391543531846370", "13533116 47 18201993340204034977", "13615921 28 17489588918011501681", "14251757 5 18263945283884071942", "14466204 15 18265321829619137722", "14647877 51 18412828006185934436", "15006816 218 18193838381991339157", "17093844 170 18265895955008468644", "21141583 151 18196098742033905502", "238918 7 17911232042903498944", "338550 245 18261675986357623084", "6433294 58 18410578366556176468" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 89, 10, -1 }, { 523, 10, -2 }, { 119, 10, -2 }, { 8, 10, -1 }, { 94, 10, -2 }, { 14, 10, -2 }, { -19, 10, -2 }, { 121, 10, -2 }, { -255, 10, -2 }, { -34, 10, -2 }, { -84, 10, -2 }, { 16, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 787872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 79, 27, 130, 67, 122, 74, 109, 135, 95, 106, 14, 91, 2, 9, 25, 133, 63, 97, 33, 51, 18, 40, 52, 101, 75, 77, 4, 94, 54, 89, 125, 83, 48, 129, 81, 105, 70, 112, 56, 61, 41, 62, 108, 10, 69, 30, 32, 134, 111, 35, 24, 49, 121, 20, 6, 5, 115, 31, 120, 29, 45, 85, 102, 1, 37, 34, 60, 100, 16, 119, 66, 57, 71, 12, 86, 76, 80, 58, 116, 99, 117, 42, 43, 59, 107, 123, 93, 87, 8, 127, 50, 17, 36, 104, 7, 118, 39, 55, 44, 72, 68, 73, 124, 22, 113, 103, 88, 92, 98, 53, 26, 110, 21, 23, 84, 65, 64, 90, 82, 96, 131, 128, 114, 132, 19, 47, 78, 28, 15, 11, 126, 46, 13, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.11", "11 -0.29", "12 -0.29", "13 0.28", "14 -0.29", "15 0.91", "16 0.28", "17 -0.29", "18 -0.29", "19 0.14", "2 -0.9", "20 -0.29", "29 0.15", "3 -0.9", "30 0.15", "33 0.15", "34 0.15", "37 0.4", "38 0.15", "4 0.42", "41 0.15", "42 0.15", "45 0.15", "5 0.14", "7 0.14", "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 { 12, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 15 anion", "4 5 6 9 10 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }