PC-Compounds ::= { { id { id cid 52466860 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 22, 25, 23, 26, 24, 27, 6, 7, 16, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 13, 36, 14, 15, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 17, 18, 50, 19, 51, 20, 21, 23, 52, 22, 53, 24, 24, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 16, lbottom 50, right 18, rtop 51, rbottom 19, 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 }, conformers { { x { { 21198, 10, -4 }, { -40193, 10, -4 }, { -50771, 10, -4 }, { -5884, 10, -3 }, { 297, 10, -2 }, { 27522, 10, -4 }, { 43357, 10, -4 }, { 27878, 10, -4 }, { 47953, 10, -4 }, { 25942, 10, -4 }, { 62637, 10, -4 }, { 12345, 10, -4 }, { 26977, 10, -4 }, { 71902, 10, -4 }, { 65391, 10, -4 }, { 193, 10, -2 }, { 5415, 10, -4 }, { -4839, 10, -4 }, { -18978, 10, -4 }, { -2834, 10, -3 }, { -23005, 10, -4 }, { -36393, 10, -4 }, { -41728, 10, -4 }, { -45754, 10, -4 }, { -29998, 10, -4 }, { -45827, 10, -4 }, { -62849, 10, -4 }, { 35293, 10, -4 }, { 18053, 10, -4 }, { 49637, 10, -4 }, { 4429, 10, -3 }, { 37534, 10, -4 }, { 20334, 10, -4 }, { 4645, 10, -3 }, { 41489, 10, -4 }, { 33782, 10, -4 }, { 64767, 10, -4 }, { 10374, 10, -4 }, { 11962, 10, -4 }, { 42, 10, -2 }, { 19226, 10, -4 }, { 36724, 10, -4 }, { 25876, 10, -4 }, { 71292, 10, -4 }, { 82319, 10, -4 }, { 69597, 10, -4 }, { 75585, 10, -4 }, { 58492, 10, -4 }, { 644, 10, -2 }, { 4043, 10, -4 }, { -2975, 10, -4 }, { -24669, 10, -4 }, { -15601, 10, -4 }, { -22404, 10, -4 }, { -25671, 10, -4 }, { -34789, 10, -4 }, { -41805, 10, -4 }, { -38656, 10, -4 }, { -54365, 10, -4 }, { -61294, 10, -4 }, { -57325, 10, -4 }, { -73509, 10, -4 } }, y { { -18924, 10, -4 }, { 2085, 10, -3 }, { -23918, 10, -4 }, { 2072, 10, -4 }, { -1657, 10, -4 }, { 10455, 10, -4 }, { -5736, 10, -4 }, { 232, 10, -2 }, { -15578, 10, -4 }, { 36287, 10, -4 }, { -20127, 10, -4 }, { 36098, 10, -4 }, { 48694, 10, -4 }, { -7977, 10, -4 }, { -27658, 10, -4 }, { -8946, 10, -4 }, { -3863, 10, -4 }, { -12509, 10, -4 }, { -8688, 10, -4 }, { -18173, 10, -4 }, { 4411, 10, -4 }, { 8024, 10, -4 }, { -14559, 10, -4 }, { -1461, 10, -4 }, { 29918, 10, -4 }, { -37071, 10, -4 }, { 6837, 10, -4 }, { 10873, 10, -4 }, { 9454, 10, -4 }, { 3223, 10, -4 }, { -10411, 10, -4 }, { 23737, 10, -4 }, { 22623, 10, -4 }, { -11094, 10, -4 }, { -24451, 10, -4 }, { 3695, 10, -3 }, { -26843, 10, -4 }, { 45728, 10, -4 }, { 28497, 10, -4 }, { 3418, 10, -3 }, { 48685, 10, -4 }, { 4907, 10, -3 }, { 57844, 10, -4 }, { -1525, 10, -4 }, { -11263, 10, -4 }, { -1971, 10, -4 }, { -3167, 10, -3 }, { -36084, 10, -4 }, { -21211, 10, -4 }, { 6785, 10, -4 }, { -2317, 10, -3 }, { -28206, 10, -4 }, { 11502, 10, -4 }, { 31326, 10, -4 }, { 27001, 10, -4 }, { 39648, 10, -4 }, { -41642, 10, -4 }, { -37213, 10, -4 }, { -43186, 10, -4 }, { -857, 10, -4 }, { 1591, 10, -3 }, { 9236, 10, -4 } }, z { { -14284, 10, -4 }, { -722, 10, -3 }, { 6099, 10, -4 }, { 938, 10, -4 }, { -1231, 10, -4 }, { 6824, 10, -4 }, { -3003, 10, -4 }, { -1576, 10, -4 }, { 7727, 10, -4 }, { 6342, 10, -4 }, { 6546, 10, -4 }, { 13381, 10, -4 }, { -2538, 10, -4 }, { 7538, 10, -4 }, { -6476, 10, -4 }, { -7312, 10, -4 }, { -5268, 10, -4 }, { -5161, 10, -4 }, { -3554, 10, -4 }, { 561, 10, -4 }, { -6159, 10, -4 }, { -4649, 10, -4 }, { 2073, 10, -4 }, { -534, 10, -4 }, { -11381, 10, -4 }, { 8553, 10, -4 }, { 13765, 10, -4 }, { 14555, 10, -4 }, { 12182, 10, -4 }, { -3191, 10, -4 }, { -12866, 10, -4 }, { -6773, 10, -4 }, { -9524, 10, -4 }, { 17635, 10, -4 }, { 749, 10, -3 }, { 13989, 10, -4 }, { 14955, 10, -4 }, { 18223, 10, -4 }, { 21238, 10, -4 }, { 6311, 10, -4 }, { -10277, 10, -4 }, { -7511, 10, -4 }, { 3377, 10, -4 }, { -1281, 10, -4 }, { 8407, 10, -4 }, { 164, 10, -2 }, { -6474, 10, -4 }, { -7613, 10, -4 }, { -15265, 10, -4 }, { -4042, 10, -4 }, { -6246, 10, -4 }, { 2468, 10, -4 }, { -9624, 10, -4 }, { -3611, 10, -4 }, { -21012, 10, -4 }, { -12899, 10, -4 }, { -553, 10, -4 }, { 16831, 10, -4 }, { 11658, 10, -4 }, { 21394, 10, -4 }, { 16406, 10, -4 }, { 13348, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032094AC00000006" }, { 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 { 913057, 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 { 35532, 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 { "10319926 262 18409156719079970218", "11405975 8 18411420635286391683", "11456790 92 18341623573179107401", "11545043 162 18186799188296826027", "12107183 9 18341619187642756513", "12166972 35 18131345311055194088", "12516196 113 18410852136768116618", "12788726 201 18046059351485638938", "13140716 1 18338241565569106615", "13583140 156 18189318135329647503", "14341114 176 18335139791052459156", "14420673 8 18336547118549356570", "14466204 15 18338510829547768810", "14849402 71 18335706108782856700", "14955137 171 18341895178204978526", "17492 89 18263923405024766435", "18393751 57 17044843388274692681", "18785283 64 18268147729204941268", "21033648 29 17560216056417880794", "21344244 181 13190623772854602680", "23559900 14 18409722976231886707", "24771293 8 17986652944727498112", "4144715 1 18409452479339115474", "5104073 3 18338806727225171979", "57527293 21 18056491771097704719", "6086070 43 18191562234314092871", "7495541 125 18408324419222140710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52719, 10, -2 }, { 1672, 10, -2 }, { 505, 10, -2 }, { 11, 10, -1 }, { 58, 10, -1 }, { 54, 10, -1 }, { 8, 10, -2 }, { -1117, 10, -2 }, { 395, 10, -2 }, { 281, 10, -2 }, { 57, 10, -2 }, { -14, 10, -2 }, { 16, 10, -2 }, { 159, 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 { 105128, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 114, 186, 12, 167, 26, 161, 133, 72, 181, 82, 80, 168, 126, 91, 54, 165, 57, 42, 92, 163, 109, 194, 73, 60, 196, 136, 23, 83, 172, 164, 2, 61, 30, 49, 118, 50, 67, 93, 137, 188, 48, 75, 130, 182, 101, 149, 135, 1, 76, 170, 78, 102, 157, 20, 52, 184, 183, 64, 125, 174, 111, 85, 120, 59, 153, 146, 45, 151, 65, 141, 185, 173, 198, 176, 14, 132, 31, 192, 152, 155, 47, 74, 160, 100, 4, 122, 175, 32, 46, 99, 96, 147, 15, 13, 3, 143, 39, 148, 195, 124, 105, 154, 106, 187, 159, 107, 16, 178, 193, 119, 134, 108, 138, 69, 169, 25, 179, 84, 121, 79, 191, 150, 112, 5, 71, 66, 68, 17, 34, 51, 162, 98, 117, 190, 87, 113, 197, 177, 156, 139, 115, 142, 38, 56, 29, 140, 37, 62, 90, 189, 63, 18, 22, 166, 40, 89, 95, 58, 8, 128, 11, 171, 7, 94, 88, 33, 44, 86, 145, 116, 21, 77, 97, 9, 144, 131, 123, 10, 70, 55, 129, 24, 27, 180, 158, 36, 43, 103, 127, 35, 53, 41, 19, 104, 28, 110, 81 } } } } }, 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 { "23", "1 -0.57", "16 0.62", "17 -0.14", "18 -0.18", "19 0.03", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.3", "7 0.3" } }, { 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 { 12, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 12 13 hydrophobe", "3 11 14 15 hydrophobe", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }