PC-Compounds ::= { { id { id cid 67720008 }, 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, 66, 67, 68, 69 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 18, 62, 18, 32, 33, 32, 10, 11, 12, 15, 29, 32, 8, 9, 10, 13, 14, 40, 11, 16, 18, 17, 15, 41, 42, 21, 23, 22, 24, 43, 44, 19, 45, 20, 46, 20, 47, 48, 25, 49, 26, 50, 27, 51, 28, 52, 30, 53, 31, 54, 30, 55, 31, 56, 57, 58, 59, 60, 61, 34, 63, 64, 35, 36, 37, 65, 38, 66, 39, 67, 39, 68, 69 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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, 66, 67, 68, 69 }, conformers { { x { { -14262, 10, -4 }, { -2703, 10, -3 }, { 4459, 10, -3 }, { 50397, 10, -4 }, { 2021, 10, -4 }, { 28684, 10, -4 }, { -17078, 10, -4 }, { -31453, 10, -4 }, { -6487, 10, -4 }, { -11533, 10, -4 }, { 5386, 10, -4 }, { 11462, 10, -4 }, { -39018, 10, -4 }, { -39627, 10, -4 }, { 19153, 10, -4 }, { -5861, 10, -4 }, { 17903, 10, -4 }, { -18285, 10, -4 }, { 6592, 10, -4 }, { 18278, 10, -4 }, { -49282, 10, -4 }, { -35609, 10, -4 }, { -35558, 10, -4 }, { -50995, 10, -4 }, { -56086, 10, -4 }, { -42961, 10, -4 }, { -4236, 10, -3 }, { -58347, 10, -4 }, { 23886, 10, -4 }, { -52625, 10, -4 }, { -5433, 10, -3 }, { 41952, 10, -4 }, { 57936, 10, -4 }, { 59052, 10, -4 }, { 62828, 10, -4 }, { 56315, 10, -4 }, { 63868, 10, -4 }, { 57354, 10, -4 }, { 6113, 10, -3 }, { -31753, 10, -4 }, { 6198, 10, -4 }, { 18365, 10, -4 }, { 24309, 10, -4 }, { 12209, 10, -4 }, { -14863, 10, -4 }, { 27043, 10, -4 }, { 7137, 10, -4 }, { 27839, 10, -4 }, { -52085, 10, -4 }, { -2681, 10, -3 }, { -27648, 10, -4 }, { -54499, 10, -4 }, { -64079, 10, -4 }, { -39837, 10, -4 }, { -3967, 10, -3 }, { -67172, 10, -4 }, { 20759, 10, -4 }, { 31762, 10, -4 }, { 15393, 10, -4 }, { -57922, 10, -4 }, { -60048, 10, -4 }, { -19046, 10, -4 }, { 60271, 10, -4 }, { 65061, 10, -4 }, { 64961, 10, -4 }, { 53331, 10, -4 }, { 66796, 10, -4 }, { 55205, 10, -4 }, { 61927, 10, -4 } }, y { { 29736, 10, -4 }, { 17963, 10, -4 }, { 14102, 10, -4 }, { 34419, 10, -4 }, { 4617, 10, -4 }, { 30973, 10, -4 }, { -441, 10, -3 }, { -6585, 10, -4 }, { -1326, 10, -3 }, { 6487, 10, -4 }, { -7358, 10, -4 }, { 13896, 10, -4 }, { -15471, 10, -4 }, { 6024, 10, -4 }, { 21974, 10, -4 }, { -25761, 10, -4 }, { -13359, 10, -4 }, { 17973, 10, -4 }, { -31881, 10, -4 }, { -25756, 10, -4 }, { -23873, 10, -4 }, { 13927, 10, -4 }, { -15058, 10, -4 }, { 9459, 10, -4 }, { -31863, 10, -4 }, { 25268, 10, -4 }, { -23046, 10, -4 }, { 20798, 10, -4 }, { 44464, 10, -4 }, { -31449, 10, -4 }, { 28703, 10, -4 }, { 27036, 10, -4 }, { 9465, 10, -4 }, { -4783, 10, -4 }, { -7616, 10, -4 }, { -15192, 10, -4 }, { -20859, 10, -4 }, { -28437, 10, -4 }, { -3127, 10, -3 }, { -12519, 10, -4 }, { 20467, 10, -4 }, { 8002, 10, -4 }, { 1527, 10, -3 }, { 27798, 10, -4 }, { -30697, 10, -4 }, { -8696, 10, -4 }, { -41525, 10, -4 }, { -30692, 10, -4 }, { -24294, 10, -4 }, { 11345, 10, -4 }, { -8645, 10, -4 }, { 3847, 10, -4 }, { -38403, 10, -4 }, { 31418, 10, -4 }, { -22724, 10, -4 }, { 23509, 10, -4 }, { 49375, 10, -4 }, { 50395, 10, -4 }, { 43681, 10, -4 }, { -37668, 10, -4 }, { 37538, 10, -4 }, { 37428, 10, -4 }, { 10197, 10, -4 }, { 15763, 10, -4 }, { 409, 10, -4 }, { -1311, 10, -3 }, { -23066, 10, -4 }, { -36542, 10, -4 }, { -41581, 10, -4 } }, z { { 2279, 10, -4 }, { 16943, 10, -4 }, { 3575, 10, -4 }, { 12286, 10, -4 }, { 3288, 10, -4 }, { 4662, 10, -4 }, { -3528, 10, -4 }, { -6228, 10, -4 }, { -6997, 10, -4 }, { 278, 10, -3 }, { -261, 10, -3 }, { 9169, 10, -4 }, { 3988, 10, -4 }, { -10073, 10, -4 }, { -1257, 10, -4 }, { -13468, 10, -4 }, { -4379, 10, -4 }, { 8034, 10, -4 }, { -15306, 10, -4 }, { -10825, 10, -4 }, { -328, 10, -4 }, { -20841, 10, -4 }, { 17493, 10, -4 }, { -2758, 10, -4 }, { 8862, 10, -4 }, { -24296, 10, -4 }, { 26684, 10, -4 }, { -6213, 10, -4 }, { 7875, 10, -4 }, { 22368, 10, -4 }, { -16981, 10, -4 }, { 7244, 10, -4 }, { 5931, 10, -4 }, { 1359, 10, -4 }, { -11766, 10, -4 }, { 1023, 10, -3 }, { -16021, 10, -4 }, { 5977, 10, -4 }, { -7148, 10, -4 }, { -15524, 10, -4 }, { 16168, 10, -4 }, { 15333, 10, -4 }, { -8219, 10, -4 }, { -744, 10, -3 }, { -17016, 10, -4 }, { -9, 10, -2 }, { -20286, 10, -4 }, { -12357, 10, -4 }, { -10819, 10, -4 }, { -26672, 10, -4 }, { 2122, 10, -3 }, { 5829, 10, -4 }, { 5502, 10, -4 }, { -32685, 10, -4 }, { 37201, 10, -4 }, { -491, 10, -4 }, { -1383, 10, -4 }, { 12588, 10, -4 }, { 14716, 10, -4 }, { 29524, 10, -4 }, { -19662, 10, -4 }, { 6045, 10, -4 }, { 16625, 10, -4 }, { 461, 10, -4 }, { -18778, 10, -4 }, { 2047, 10, -3 }, { -26243, 10, -4 }, { 12879, 10, -4 }, { -10464, 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 "0409534800000001" }, { 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 { 1120401, 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 { 50897, 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 { "10290309 65 18053938734788298480", "10319926 262 18040435494800051767", "10675989 125 17040067638202437717", "10906281 52 18126566704882830823", "12128747 34 18114465655880446538", "12422481 6 18059307503815671082", "13782708 43 18335425711310278295", "13811026 1 18409721876862683654", "14415360 78 17974841775773896901", "14955137 171 18342465820281082210", "15001296 14 18408877426521762720", "16090146 7 16271917217016664007", "19611394 137 18337967735656444842", "21279426 13 18410851045244952452", "21792965 270 18410584972522560137", "23559900 14 18341602694625707897", "4144715 1 18333734640967116883", "513202 73 18261673791834926627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76916, 10, -2 }, { 1707, 10, -2 }, { 529, 10, -2 }, { 193, 10, -2 }, { 1454, 10, -2 }, { 183, 10, -2 }, { 8, 10, -2 }, { -505, 10, -2 }, { -15, 10, -2 }, { 39, 10, -2 }, { 81, 10, -2 }, { -211, 10, -2 }, { -44, 10, -2 }, { 6, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1685022, 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 { 4149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 88, 31, 112, 101, 92, 109, 79, 50, 123, 110, 14, 97, 5, 117, 91, 98, 119, 104, 6, 75, 58, 22, 24, 111, 125, 99, 40, 46, 45, 7, 102, 71, 100, 72, 20, 87, 80, 28, 15, 39, 96, 59, 121, 38, 83, 84, 68, 34, 9, 94, 118, 74, 113, 116, 85, 33, 48, 10, 62, 54, 76, 120, 115, 47, 12, 44, 56, 107, 35, 30, 78, 17, 106, 86, 52, 11, 69, 21, 18, 41, 67, 55, 90, 53, 27, 3, 89, 2, 122, 43, 114, 82, 60, 42, 57, 70, 77, 51, 19, 61, 124, 95, 103, 32, 105, 65, 63, 37, 64, 26, 108, 66, 4, 29, 93, 73, 23, 16, 81, 36, 49, 13, 25 } } } } }, 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 { "58", "1 -0.65", "10 -0.24", "11 -0.15", "12 0.26", "13 -0.14", "14 -0.14", "15 0.3", "16 -0.15", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.78", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.5", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.18", "8 0.47" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "3 1 2 18 anion", "5 5 7 9 10 11 rings", "6 13 21 23 25 27 30 rings", "6 14 22 24 26 28 31 rings", "6 34 35 36 37 38 39 rings", "6 9 11 16 17 19 20 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }