PC-Compounds ::= { { id { id cid 44605528 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 18, 19, 20, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 13, 41, 14, 42, 15, 19, 16, 20, 19, 20, 33, 55, 34, 56, 11, 57, 12, 58, 21, 22, 14, 15, 35, 16, 36, 37, 38, 39, 40, 21, 23, 43, 44, 22, 24, 45, 46, 21, 22, 25, 27, 26, 28, 29, 47, 30, 48, 31, 49, 32, 50, 33, 51, 34, 52, 33, 53, 34, 54 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, planar { left 11, ltop -1, lbottom 9, right 21, rtop 19, rbottom 17, parity opposite, type planar }, planar { left 12, ltop -1, lbottom 10, right 22, rtop 20, rbottom 18, parity opposite, 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 }, conformers { { x { { 465, 10, -4 }, { 22548, 10, -4 }, { -16665, 10, -4 }, { 32736, 10, -4 }, { -30108, 10, -4 }, { 4849, 10, -3 }, { -27413, 10, -4 }, { -8778, 10, -4 }, { -2604, 10, -3 }, { 60257, 10, -4 }, { -36459, 10, -4 }, { 55727, 10, -4 }, { 5211, 10, -4 }, { 17036, 10, -4 }, { -6395, 10, -4 }, { 28258, 10, -4 }, { -47238, 10, -4 }, { 39214, 10, -4 }, { -2762, 10, -3 }, { 42704, 10, -4 }, { -37518, 10, -4 }, { 46423, 10, -4 }, { -4196, 10, -3 }, { 26435, 10, -4 }, { -3432, 10, -3 }, { 26547, 10, -4 }, { -44711, 10, -4 }, { 14488, 10, -4 }, { -29435, 10, -4 }, { 14714, 10, -4 }, { -39826, 10, -4 }, { 2654, 10, -4 }, { -32189, 10, -4 }, { 2767, 10, -4 }, { 8454, 10, -4 }, { 13633, 10, -4 }, { -10453, 10, -4 }, { -3086, 10, -4 }, { 36678, 10, -4 }, { 24789, 10, -4 }, { -6637, 10, -4 }, { 29648, 10, -4 }, { -49419, 10, -4 }, { -56717, 10, -4 }, { 45914, 10, -4 }, { 37179, 10, -4 }, { -32114, 10, -4 }, { 35795, 10, -4 }, { -50631, 10, -4 }, { 14262, 10, -4 }, { -2348, 10, -3 }, { 14865, 10, -4 }, { -42031, 10, -4 }, { -659, 10, -3 }, { -30258, 10, -4 }, { -16034, 10, -4 }, { -26448, 10, -4 }, { 67024, 10, -4 } }, y { { -10334, 10, -4 }, { -34309, 10, -4 }, { -17964, 10, -4 }, { -9129, 10, -4 }, { -35881, 10, -4 }, { -65, 10, -4 }, { 35736, 10, -4 }, { 16154, 10, -4 }, { -15587, 10, -4 }, { -923, 10, -3 }, { -9198, 10, -4 }, { 3182, 10, -4 }, { -18319, 10, -4 }, { -26838, 10, -4 }, { -26714, 10, -4 }, { -18289, 10, -4 }, { -8885, 10, -4 }, { 21044, 10, -4 }, { -24048, 10, -4 }, { -895, 10, -4 }, { -13495, 10, -4 }, { 7824, 10, -4 }, { 2994, 10, -4 }, { 19747, 10, -4 }, { 1075, 10, -4 }, { 21532, 10, -4 }, { 15919, 10, -4 }, { 16755, 10, -4 }, { 12077, 10, -4 }, { 20329, 10, -4 }, { 26922, 10, -4 }, { 15551, 10, -4 }, { 25002, 10, -4 }, { 17337, 10, -4 }, { -11581, 10, -4 }, { -33912, 10, -4 }, { -32973, 10, -4 }, { -33076, 10, -4 }, { -24702, 10, -4 }, { -12795, 10, -4 }, { -4682, 10, -4 }, { -39905, 10, -4 }, { -17178, 10, -4 }, { -6323, 10, -4 }, { 28241, 10, -4 }, { 24988, 10, -4 }, { -8942, 10, -4 }, { 23847, 10, -4 }, { 17543, 10, -4 }, { 15361, 10, -4 }, { 10515, 10, -4 }, { 21724, 10, -4 }, { 36939, 10, -4 }, { 13217, 10, -4 }, { 43876, 10, -4 }, { 13998, 10, -4 }, { -11345, 10, -4 }, { -11355, 10, -4 } }, z { { 18541, 10, -4 }, { 1662, 10, -4 }, { -2172, 10, -4 }, { 8419, 10, -4 }, { -8359, 10, -4 }, { 22899, 10, -4 }, { 27982, 10, -4 }, { -30122, 10, -4 }, { -30071, 10, -4 }, { -265, 10, -3 }, { -23355, 10, -4 }, { -712, 10, -3 }, { 7681, 10, -4 }, { 1252, 10, -3 }, { 2391, 10, -4 }, { 18367, 10, -4 }, { -586, 10, -4 }, { -572, 10, -4 }, { -7152, 10, -4 }, { 12245, 10, -4 }, { -11187, 10, -4 }, { 594, 10, -4 }, { 7026, 10, -4 }, { -8444, 10, -4 }, { 18538, 10, -4 }, { -22278, 10, -4 }, { 2556, 10, -4 }, { -1896, 10, -4 }, { 25583, 10, -4 }, { -29562, 10, -4 }, { 96, 10, -2 }, { -9179, 10, -4 }, { 21113, 10, -4 }, { -23013, 10, -4 }, { -306, 10, -4 }, { 20176, 10, -4 }, { 10431, 10, -4 }, { -5895, 10, -4 }, { 21246, 10, -4 }, { 27193, 10, -4 }, { 15063, 10, -4 }, { 5245, 10, -4 }, { 6245, 10, -4 }, { -5469, 10, -4 }, { -5427, 10, -4 }, { 9453, 10, -4 }, { 2213, 10, -3 }, { -27496, 10, -4 }, { -6411, 10, -4 }, { 8879, 10, -4 }, { 34536, 10, -4 }, { -40337, 10, -4 }, { 6009, 10, -4 }, { -3963, 10, -4 }, { 2348, 10, -3 }, { -24012, 10, -4 }, { -38807, 10, -4 }, { -9298, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8A05800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 849654, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7105, 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 { "10369192 42 13698717119443469412", "11513181 2 17985554351094381087", "11828532 37 17772182270658829831", "12128747 34 17488754371975284918", "12422481 6 18115580436190130856", "12788726 201 17908444780304594597", "13615921 28 18057026116262336429", "14251757 17 15984562038881960693", "14840074 17 17967821539404475436", "15001296 14 18190737724952237457", "15721738 202 18043809999524367571", "16067690 210 17775003513620169504", "161222 619 16534818916397793589", "17818456 19 18341336694447481902", "20764821 26 16807842144804553432", "21591340 35 16191741683501686529", "21987440 362 17337337185055908288", "3459 110 16878800425120739835", "35225 105 17130403745600629133", "550186 7 17418096563334486500", "5895379 119 18200888339201320516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63105, 10, -2 }, { 1103, 10, -2 }, { 412, 10, -2 }, { 304, 10, -2 }, { 575, 10, -2 }, { 117, 10, -2 }, { 62, 10, -2 }, { -109, 10, -2 }, { -266, 10, -2 }, { -83, 10, -2 }, { 13, 10, -2 }, { -193, 10, -2 }, { -167, 10, -2 }, { -442, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1323143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 125, 122, 95, 72, 145, 40, 106, 52, 22, 105, 77, 90, 144, 78, 51, 104, 84, 135, 59, 133, 66, 80, 101, 136, 28, 12, 20, 24, 38, 137, 82, 99, 116, 111, 18, 34, 69, 120, 25, 21, 2, 85, 71, 3, 36, 33, 75, 141, 86, 132, 89, 93, 138, 17, 56, 142, 63, 64, 103, 45, 6, 68, 92, 91, 119, 32, 108, 121, 13, 14, 115, 65, 118, 50, 110, 39, 139, 143, 94, 67, 79, 140, 35, 81, 29, 9, 124, 10, 87, 96, 117, 61, 98, 37, 46, 100, 27, 130, 128, 123, 113, 54, 31, 109, 83, 146, 97, 48, 73, 55, 76, 74, 23, 41, 42, 26, 58, 30, 47, 43, 127, 60, 15, 62, 8, 126, 131, 114, 112, 16, 88, 5, 57, 70, 4, 102, 44, 53, 134, 107, 19, 7, 49, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.68", "10 -0.34", "11 -0.51", "12 -0.51", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.2", "18 0.2", "19 0.72", "2 -0.68", "20 0.72", "21 0.39", "22 0.39", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "4 -0.43", "41 0.4", "42 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "56 0.45", "57 0.4", "58 0.4", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 10 anion", "1 11 acceptor", "1 12 acceptor", "1 2 acceptor", "1 2 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 anion", "6 23 25 27 29 31 33 rings", "6 24 26 28 30 32 34 rings" } } }, count { heavy-atom 34, 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 21 } } }