PC-Compounds ::= { { id { id cid 70678813 }, 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 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 28, 3, 5, 8, 9, 4, 29, 30, 6, 31, 32, 7, 10, 7, 33, 34, 11, 35, 36, 37, 38, 39, 40, 12, 41, 42, 43, 44, 13, 45, 14, 15, 46, 47, 48, 16, 49, 17, 50, 18, 51, 19, 20, 52, 53, 54, 21, 55, 22, 56, 23, 57, 24, 58, 25, 26, 59, 60, 61, 27, 62, 28, 63, 64 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 41, right 12, rtop 45, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 49, parity same, type planar }, planar { left 16, ltop 15, lbottom 50, right 17, rtop 51, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 55, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 56, right 22, rtop 57, rbottom 23, parity opposite, type planar }, planar { left 23, ltop 22, lbottom 58, right 24, rtop 25, rbottom 26, parity same, type planar }, planar { left 26, ltop 24, lbottom 62, right 27, rtop 63, rbottom 28, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -120268, 10, -4 }, { 70042, 10, -4 }, { 76206, 10, -4 }, { 65618, 10, -4 }, { 5773, 10, -3 }, { 56152, 10, -4 }, { 51696, 10, -4 }, { 65872, 10, -4 }, { 81395, 10, -4 }, { 52885, 10, -4 }, { 40003, 10, -4 }, { 39845, 10, -4 }, { 34107, 10, -4 }, { 43768, 10, -4 }, { 20658, 10, -4 }, { 10771, 10, -4 }, { -2459, 10, -4 }, { -13119, 10, -4 }, { -901, 10, -3 }, { -26298, 10, -4 }, { -37595, 10, -4 }, { -50339, 10, -4 }, { -61639, 10, -4 }, { -74815, 10, -4 }, { -78928, 10, -4 }, { -85489, 10, -4 }, { -98651, 10, -4 }, { -10814, 10, -3 }, { 83316, 10, -4 }, { 81975, 10, -4 }, { 70367, 10, -4 }, { 60006, 10, -4 }, { 61032, 10, -4 }, { 47383, 10, -4 }, { 576, 10, -2 }, { 62604, 10, -4 }, { 7424, 10, -3 }, { 78871, 10, -4 }, { 83773, 10, -4 }, { 90564, 10, -4 }, { 60366, 10, -4 }, { 30595, 10, -4 }, { 39364, 10, -4 }, { 41069, 10, -4 }, { 33019, 10, -4 }, { 50329, 10, -4 }, { 38445, 10, -4 }, { 49878, 10, -4 }, { 1659, 10, -3 }, { 14027, 10, -4 }, { -5895, 10, -4 }, { -3178, 10, -4 }, { -17038, 10, -4 }, { -276, 10, -3 }, { -29017, 10, -4 }, { -35847, 10, -4 }, { -52088, 10, -4 }, { -58927, 10, -4 }, { -85172, 10, -4 }, { -70903, 10, -4 }, { -84788, 10, -4 }, { -82096, 10, -4 }, { -102883, 10, -4 }, { -103709, 10, -4 } }, y { { -16647, 10, -4 }, { -7742, 10, -4 }, { -21687, 10, -4 }, { -3249, 10, -3 }, { -494, 10, -3 }, { -29158, 10, -4 }, { -14681, 10, -4 }, { -7153, 10, -4 }, { 2524, 10, -4 }, { 8766, 10, -4 }, { -12741, 10, -4 }, { 11939, 10, -4 }, { 25441, 10, -4 }, { 37027, 10, -4 }, { 26666, 10, -4 }, { 16043, 10, -4 }, { 18465, 10, -4 }, { 8436, 10, -4 }, { -6111, 10, -4 }, { 11391, 10, -4 }, { 2289, 10, -4 }, { 6544, 10, -4 }, { -2554, 10, -4 }, { 412, 10, -4 }, { 14959, 10, -4 }, { -9592, 10, -4 }, { -7039, 10, -4 }, { -18366, 10, -4 }, { -24495, 10, -4 }, { -21322, 10, -4 }, { -42189, 10, -4 }, { -33529, 10, -4 }, { -31568, 10, -4 }, { -35698, 10, -4 }, { -13989, 10, -4 }, { 2916, 10, -4 }, { -9811, 10, -4 }, { 12466, 10, -4 }, { 3483, 10, -4 }, { -551, 10, -4 }, { 16578, 10, -4 }, { -15334, 10, -4 }, { -267, 10, -3 }, { -19347, 10, -4 }, { 365, 10, -3 }, { 36804, 10, -4 }, { 46602, 10, -4 }, { 36895, 10, -4 }, { 36776, 10, -4 }, { 5743, 10, -4 }, { 28804, 10, -4 }, { -8318, 10, -4 }, { -13465, 10, -4 }, { -8268, 10, -4 }, { 21955, 10, -4 }, { -8397, 10, -4 }, { 1723, 10, -3 }, { -1312, 10, -3 }, { 17104, 10, -4 }, { 22317, 10, -4 }, { 17157, 10, -4 }, { -1994, 10, -3 }, { 2929, 10, -4 }, { -28464, 10, -4 } }, z { { -1693, 10, -4 }, { -7078, 10, -4 }, { -4108, 10, -4 }, { -2803, 10, -4 }, { 186, 10, -3 }, { 863, 10, -3 }, { 9128, 10, -4 }, { -21954, 10, -4 }, { -4741, 10, -4 }, { 1768, 10, -4 }, { 18504, 10, -4 }, { 1515, 10, -4 }, { 1408, 10, -4 }, { 159, 10, -3 }, { 1147, 10, -4 }, { 95, 10, -3 }, { 692, 10, -4 }, { 473, 10, -4 }, { 529, 10, -4 }, { 218, 10, -4 }, { -13, 10, -4 }, { -258, 10, -4 }, { -502, 10, -4 }, { -759, 10, -4 }, { -804, 10, -4 }, { -992, 10, -4 }, { -125, 10, -3 }, { -1455, 10, -4 }, { -11981, 10, -4 }, { 524, 10, -3 }, { -923, 10, -4 }, { -12159, 10, -4 }, { 18162, 10, -4 }, { 7799, 10, -4 }, { -24148, 10, -4 }, { -24805, 10, -4 }, { -28515, 10, -4 }, { -8583, 10, -4 }, { 5917, 10, -4 }, { -9916, 10, -4 }, { 2457, 10, -4 }, { 13548, 10, -4 }, { 22697, 10, -4 }, { 27196, 10, -4 }, { 277, 10, -4 }, { -7176, 10, -4 }, { 1407, 10, -4 }, { 10678, 10, -4 }, { 1064, 10, -4 }, { 111, 10, -3 }, { 594, 10, -4 }, { 9551, 10, -4 }, { 313, 10, -4 }, { -822, 10, -3 }, { 178, 10, -4 }, { 1, 10, -3 }, { -281, 10, -4 }, { -471, 10, -4 }, { 7953, 10, -4 }, { -605, 10, -4 }, { -981, 10, -3 }, { -942, 10, -4 }, { -1317, 10, -4 }, { -1381, 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 "0436791D00000001" }, { 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 { 693835, 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 { 30448, 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 { "10066227 49 18410854361487082507", "10580692 12 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 3, 25, 22, 6, 29, 20, 26, 9, 28, 33, 4, 23, 12, 13, 15, 5, 31, 40, 16, 27, 35, 32, 7, 11, 14, 2, 36, 8, 18, 30, 38, 21, 37, 10, 39, 19, 24, 17 } } } } }, 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 { "36", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.14", "26 -0.15", "27 -0.14", "28 0.5", "41 0.15", "45 0.15", "49 0.15", "5 -0.14", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.14", "62 0.15", "63 0.15", "64 0.06", "7 -0.28" } }, { 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 { 88, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "1 25 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }