PC-Compounds ::= { { id { id cid 51360360 }, 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 }, element { o, n, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 24, 10, 13, 14, 9, 23, 24, 6, 15, 18, 8, 18, 8, 24, 26, 57, 11, 12, 31, 18, 21, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 17, 41, 19, 42, 43, 20, 44, 45, 22, 46, 47, 22, 48, 49, 25, 50, 51, 52, 53, 26, 27, 54, 55, 56, 28, 29, 58, 30, 59, 30, 60, 61 }, order { double, single, single, 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, 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, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 18, bottom 21, below 32, parity any, type tetrahedral } }, 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 }, conformers { { x { { -23234, 10, -4 }, { 7338, 10, -4 }, { -3326, 10, -3 }, { 38138, 10, -4 }, { 31359, 10, -4 }, { 4547, 10, -3 }, { -46606, 10, -4 }, { 41278, 10, -4 }, { -2169, 10, -3 }, { 19795, 10, -4 }, { -12465, 10, -4 }, { -14034, 10, -4 }, { 33, 10, -3 }, { -1194, 10, -4 }, { 40016, 10, -4 }, { 50116, 10, -4 }, { 43987, 10, -4 }, { 29574, 10, -4 }, { 51867, 10, -4 }, { 45761, 10, -4 }, { 16733, 10, -4 }, { 55717, 10, -4 }, { -46536, 10, -4 }, { -32991, 10, -4 }, { 29131, 10, -4 }, { -54687, 10, -4 }, { -51825, 10, -4 }, { -68407, 10, -4 }, { -6574, 10, -3 }, { -7394, 10, -3 }, { -24934, 10, -4 }, { 24605, 10, -4 }, { -9694, 10, -4 }, { -17685, 10, -4 }, { -20389, 10, -4 }, { -11399, 10, -4 }, { 6774, 10, -4 }, { -2323, 10, -4 }, { 3965, 10, -4 }, { -4548, 10, -4 }, { 30088, 10, -4 }, { 59815, 10, -4 }, { 46857, 10, -4 }, { 36357, 10, -4 }, { 53378, 10, -4 }, { 59559, 10, -4 }, { 42516, 10, -4 }, { 49178, 10, -4 }, { 36063, 10, -4 }, { 12793, 10, -4 }, { 949, 10, -3 }, { 6573, 10, -3 }, { 56254, 10, -4 }, { 34017, 10, -4 }, { 26341, 10, -4 }, { 36423, 10, -4 }, { -49999, 10, -4 }, { -45703, 10, -4 }, { -74688, 10, -4 }, { -70338, 10, -4 }, { -84722, 10, -4 } }, y { { -21621, 10, -4 }, { 7808, 10, -4 }, { -3566, 10, -4 }, { 3509, 10, -4 }, { 22574, 10, -4 }, { 5617, 10, -4 }, { -19625, 10, -4 }, { 1729, 10, -3 }, { 4141, 10, -4 }, { 14727, 10, -4 }, { -4008, 10, -4 }, { 9033, 10, -4 }, { 3706, 10, -4 }, { 16324, 10, -4 }, { -9016, 10, -4 }, { -6822, 10, -4 }, { -21126, 10, -4 }, { 13886, 10, -4 }, { -1945, 10, -3 }, { -33695, 10, -4 }, { 29156, 10, -4 }, { -31457, 10, -4 }, { -288, 10, -4 }, { -1568, 10, -3 }, { 36685, 10, -4 }, { -10204, 10, -4 }, { 10401, 10, -4 }, { -9964, 10, -4 }, { 10867, 10, -4 }, { 797, 10, -4 }, { 12967, 10, -4 }, { 9703, 10, -4 }, { -13523, 10, -4 }, { -6586, 10, -4 }, { 15737, 10, -4 }, { 683, 10, -4 }, { -2889, 10, -4 }, { 12224, 10, -4 }, { 19261, 10, -4 }, { 25426, 10, -4 }, { -1098, 10, -3 }, { -383, 10, -3 }, { 1427, 10, -4 }, { -2294, 10, -3 }, { -19117, 10, -4 }, { -17755, 10, -4 }, { -21606, 10, -4 }, { -41965, 10, -4 }, { -36661, 10, -4 }, { 3528, 10, -3 }, { 29442, 10, -4 }, { -29878, 10, -4 }, { -4044, 10, -3 }, { 31387, 10, -4 }, { 46646, 10, -4 }, { 38007, 10, -4 }, { -27883, 10, -4 }, { 18226, 10, -4 }, { -17706, 10, -4 }, { 19115, 10, -4 }, { 1443, 10, -4 } }, z { { -13121, 10, -4 }, { 2573, 10, -4 }, { -134, 10, -3 }, { -7579, 10, -4 }, { -15379, 10, -4 }, { -18599, 10, -4 }, { -10115, 10, -4 }, { -23329, 10, -4 }, { 2474, 10, -4 }, { 5882, 10, -4 }, { 11537, 10, -4 }, { -9824, 10, -4 }, { 1482, 10, -3 }, { -583, 10, -3 }, { 788, 10, -4 }, { 12187, 10, -4 }, { -7836, 10, -4 }, { -5696, 10, -4 }, { 20605, 10, -4 }, { 666, 10, -4 }, { 10388, 10, -4 }, { 12012, 10, -4 }, { 1678, 10, -4 }, { -8751, 10, -4 }, { 15079, 10, -4 }, { -3749, 10, -4 }, { 8608, 10, -4 }, { -2549, 10, -4 }, { 9959, 10, -4 }, { 4442, 10, -4 }, { 8103, 10, -4 }, { 14379, 10, -4 }, { 684, 10, -3 }, { 20836, 10, -4 }, { -15745, 10, -4 }, { -16429, 10, -4 }, { 20765, 10, -4 }, { 21182, 10, -4 }, { -15041, 10, -4 }, { -729, 10, -4 }, { 5025, 10, -4 }, { 8007, 10, -4 }, { 18627, 10, -4 }, { -15504, 10, -4 }, { -13148, 10, -4 }, { 28223, 10, -4 }, { 2592, 10, -3 }, { -5658, 10, -4 }, { 4848, 10, -4 }, { 2191, 10, -4 }, { 18591, 10, -4 }, { 7818, 10, -4 }, { 18265, 10, -4 }, { 2332, 10, -3 }, { 18672, 10, -4 }, { 7033, 10, -4 }, { -14893, 10, -4 }, { 12915, 10, -4 }, { -6791, 10, -4 }, { 15345, 10, -4 }, { 5663, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB26800000001" }, { 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 { 615348, 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 { 5085, 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 { "10622 236 17680418949970883898", "10721379 63 18271250533839422888", "11405975 8 18130787910405377201", "11796584 16 17703798071310883231", "12107183 9 18201160949666473049", "12166972 35 18188487974460457658", "12236239 1 18334297604681314829", "12422481 6 18272369711721104711", "13533116 47 18408324392982845128", "13782708 43 18333732421065357627", "14347332 77 18261109626041848117", "15119646 104 18410292497501224958", "15183329 4 18202008733287163341", "15250474 111 17986942132479730687", "15419008 42 17770218254906994885", "17857418 61 18342736325615828647", "1979834 28 17203612549492491022", "20567600 234 12895063016371560003", "21641784 216 15068613864905531183", "21703447 108 16911701240681928007", "2303208 19 16226057690912688641", "23522609 53 18192742032009080765", "23559900 14 16844746307703188108", "23569943 247 18115302264212823587", "3004659 81 18342747307905233702", "3411729 13 17631161082417915216", "34797466 226 15357704123353093895", "3680242 22 18340773645546938471", "394071 54 13614233819540317394", "4073 2 18195528331400362273", "46194498 28 17603584127985516118", "463206 1 18410007737175622826", "5104073 3 18130229371609878355", "513202 73 17895756197694198565", "57816373 69 17416966136790844046", "960060 61 18261964032533712548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57665, 10, -2 }, { 1779, 10, -2 }, { 347, 10, -2 }, { 168, 10, -2 }, { 1976, 10, -2 }, { 29, 10, -2 }, { 22, 10, -2 }, { -917, 10, -2 }, { -223, 10, -2 }, { -611, 10, -2 }, { -55, 10, -2 }, { -225, 10, -2 }, { 36, 10, -2 }, { -261, 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 { 1229671, 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 { 3167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 46, 16, 75, 37, 84, 73, 63, 23, 59, 109, 76, 79, 103, 69, 11, 49, 88, 108, 17, 74, 115, 83, 70, 100, 92, 97, 98, 66, 106, 38, 7, 77, 107, 56, 110, 43, 104, 54, 14, 30, 33, 18, 61, 113, 44, 35, 102, 91, 86, 114, 4, 95, 105, 15, 90, 94, 111, 52, 116, 58, 64, 19, 101, 22, 48, 55, 112, 89, 40, 78, 13, 51, 93, 47, 45, 36, 28, 67, 80, 81, 26, 3, 10, 60, 2, 99, 24, 31, 85, 42, 6, 71, 82, 53, 9, 20, 96, 50, 32, 27, 41, 68, 12, 5, 65, 25, 57, 21, 39, 62, 8, 72, 34, 29 } } } } }, 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 { "25", "1 -0.57", "10 0.45", "13 0.27", "14 0.27", "15 0.26", "18 0.01", "2 -0.81", "23 0.12", "24 0.69", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "4 0.31", "5 -0.34", "57 0.37", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "7 -0.55", "9 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 { 74, 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 { "10", "1 1 acceptor", "1 2 cation", "1 25 hydrophobe", "1 7 donor", "3 4 5 18 cation", "5 3 7 23 24 26 rings", "5 4 5 6 8 18 rings", "6 15 16 17 19 20 22 rings", "6 2 9 11 12 13 14 rings", "6 23 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }