PC-Compounds ::= { { id { id cid 70495129 }, 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 }, element { o, 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, 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, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 8, 10, 9, 15, 12, 24, 17, 29, 53, 29, 8, 9, 30, 31, 32, 33, 34, 35, 11, 13, 12, 17, 14, 16, 36, 16, 37, 18, 19, 38, 23, 21, 39, 22, 40, 21, 22, 25, 41, 42, 43, 44, 45, 26, 46, 47, 27, 48, 28, 49, 29, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 25, ltop 20, lbottom 48, right 27, rtop 29, rbottom 50, 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 }, conformers { { x { { 36413, 10, -4 }, { 1468, 10, -3 }, { 8989, 10, -4 }, { 6442, 10, -4 }, { -61178, 10, -4 }, { -64657, 10, -4 }, { 37481, 10, -4 }, { 39622, 10, -4 }, { 23039, 10, -4 }, { 31483, 10, -4 }, { 22582, 10, -4 }, { 1767, 10, -3 }, { 35472, 10, -4 }, { 21659, 10, -4 }, { 1901, 10, -4 }, { 3056, 10, -3 }, { 18415, 10, -4 }, { -4501, 10, -4 }, { -4695, 10, -4 }, { -24096, 10, -4 }, { -175, 10, -2 }, { -17693, 10, -4 }, { 28768, 10, -4 }, { -3778, 10, -4 }, { -37642, 10, -4 }, { -13691, 10, -4 }, { -43632, 10, -4 }, { -24594, 10, -4 }, { -5752, 10, -3 }, { 40371, 10, -4 }, { 4391, 10, -3 }, { 50165, 10, -4 }, { 33494, 10, -4 }, { 20565, 10, -4 }, { 21931, 10, -4 }, { 4264, 10, -3 }, { 18011, 10, -4 }, { 3374, 10, -3 }, { 174, 10, -4 }, { 245, 10, -4 }, { -22348, 10, -4 }, { -22498, 10, -4 }, { 25547, 10, -4 }, { 38488, 10, -4 }, { 29735, 10, -4 }, { -6854, 10, -4 }, { -315, 10, -3 }, { -43127, 10, -4 }, { -11867, 10, -4 }, { -38642, 10, -4 }, { -31438, 10, -4 }, { -26867, 10, -4 }, { -70369, 10, -4 } }, y { { 634, 10, -3 }, { 32025, 10, -4 }, { -33126, 10, -4 }, { -8528, 10, -4 }, { -9948, 10, -4 }, { 3541, 10, -4 }, { 30388, 10, -4 }, { 17405, 10, -4 }, { 32081, 10, -4 }, { -484, 10, -3 }, { -13347, 10, -4 }, { -2466, 10, -3 }, { -7645, 10, -4 }, { -27467, 10, -4 }, { 27352, 10, -4 }, { -18959, 10, -4 }, { -10409, 10, -4 }, { 28796, 10, -4 }, { 21143, 10, -4 }, { 17823, 10, -4 }, { 24034, 10, -4 }, { 1638, 10, -3 }, { -9572, 10, -4 }, { -34933, 10, -4 }, { 12842, 10, -4 }, { -38446, 10, -4 }, { 3541, 10, -4 }, { -31195, 10, -4 }, { -617, 10, -4 }, { 38756, 10, -4 }, { 30578, 10, -4 }, { 16662, 10, -4 }, { 17728, 10, -4 }, { 23984, 10, -4 }, { 41679, 10, -4 }, { -1506, 10, -4 }, { -36299, 10, -4 }, { -21201, 10, -4 }, { 33809, 10, -4 }, { 20016, 10, -4 }, { 25285, 10, -4 }, { 11784, 10, -4 }, { -15866, 10, -4 }, { -13204, 10, -4 }, { 816, 10, -4 }, { -25868, 10, -4 }, { -43178, 10, -4 }, { 17112, 10, -4 }, { -47483, 10, -4 }, { -1274, 10, -4 }, { -34291, 10, -4 }, { -22106, 10, -4 }, { -13066, 10, -4 } }, z { { 2804, 10, -4 }, { -4965, 10, -4 }, { 2855, 10, -4 }, { 1966, 10, -3 }, { -1217, 10, -3 }, { 5896, 10, -4 }, { 2103, 10, -4 }, { -5519, 10, -4 }, { 6524, 10, -4 }, { -3408, 10, -4 }, { 3146, 10, -4 }, { -3369, 10, -4 }, { -16476, 10, -4 }, { -16438, 10, -4 }, { -3294, 10, -4 }, { -2299, 10, -3 }, { 16811, 10, -4 }, { 9014, 10, -4 }, { -13901, 10, -4 }, { 109, 10, -4 }, { 10716, 10, -4 }, { -122, 10, -2 }, { 27948, 10, -4 }, { -3234, 10, -4 }, { 1886, 10, -4 }, { 7357, 10, -4 }, { -588, 10, -3 }, { 10088, 10, -4 }, { -3073, 10, -4 }, { -436, 10, -3 }, { 10978, 10, -4 }, { -8432, 10, -4 }, { -14618, 10, -4 }, { 13508, 10, -4 }, { 11699, 10, -4 }, { -21848, 10, -4 }, { -2161, 10, -3 }, { -33131, 10, -4 }, { 17437, 10, -4 }, { -23514, 10, -4 }, { 20369, 10, -4 }, { -20787, 10, -4 }, { 36287, 10, -4 }, { 24498, 10, -4 }, { 31203, 10, -4 }, { -8611, 10, -4 }, { -10424, 10, -4 }, { 10257, 10, -4 }, { 13112, 10, -4 }, { -14213, 10, -4 }, { 17909, 10, -4 }, { 4634, 10, -4 }, { -10742, 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 "0433AB9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 959275, 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 { 50806, 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 { "10316853 100 18335148622048798459", "11513181 2 18058734735593827271", "11578080 2 17271984744712339632", "12156800 1 16445336708911821267", "12422481 6 18051961817371112816", "13122387 1 18338518513054337743", "1361 2 18409731777036510257", "144659 178 17901943041864935586", "15210252 30 18335426767945859063", "17492 54 18040730150825568277", "19930381 70 18266461997069116321", "20764821 26 18339077206785190415", "20775438 99 18270953652387656335", "21197605 99 18124879212132395735", "238 59 18262531299161680000", "463206 1 18266740358432180557" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 964, 10, -2 }, { 542, 10, -2 }, { 186, 10, -2 }, { 1628, 10, -2 }, { 13, 10, -1 }, { 4, 10, -1 }, { -61, 10, -2 }, { -188, 10, -2 }, { -168, 10, -2 }, { 32, 10, -2 }, { -158, 10, -2 }, { 88, 10, -2 }, { 79, 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 { 1174756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 97, 37, 110, 23, 69, 83, 3, 65, 55, 89, 73, 99, 42, 57, 76, 58, 59, 12, 115, 87, 44, 54, 125, 34, 113, 77, 121, 32, 106, 61, 11, 88, 122, 105, 124, 101, 2, 39, 66, 27, 94, 86, 64, 45, 123, 16, 70, 92, 51, 24, 103, 95, 6, 14, 36, 56, 21, 4, 38, 75, 98, 82, 5, 18, 62, 29, 30, 40, 15, 84, 8, 7, 22, 102, 19, 25, 63, 93, 28, 52, 116, 90, 72, 41, 126, 53, 20, 104, 109, 26, 78, 49, 13, 112, 48, 68, 80, 43, 31, 74, 120, 17, 85, 35, 60, 10, 71, 91, 100, 79, 118, 96, 117, 111, 50, 47, 114, 108, 9, 119, 81, 107, 67, 33, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.08", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.03", "21 -0.15", "22 -0.15", "23 0.06", "24 0.42", "25 -0.18", "26 -0.29", "27 -0.14", "28 -0.3", "29 0.71", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "6 -0.57", "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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 29 anion", "6 10 11 12 13 14 16 rings", "6 15 18 19 20 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }