PC-Compounds ::= { { id { id cid 6299659 }, 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 }, element { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 16, 14, 19, 23, 28, 8, 9, 12, 10, 11, 13, 13, 19, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 17, 18, 38, 19, 21, 20, 39, 20, 40, 41, 22, 42, 23, 24, 25, 26, 43, 27, 44, 27, 45, 46, 29, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 1, lbottom 19, right 21, rtop 22, rbottom 42, parity same, 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 }, conformers { { x { { 14992, 10, -4 }, { -53386, 10, -4 }, { 27235, 10, -4 }, { 489, 10, -2 }, { -37489, 10, -4 }, { -10163, 10, -4 }, { 7088, 10, -4 }, { -27531, 10, -4 }, { -33114, 10, -4 }, { -13525, 10, -4 }, { -21187, 10, -4 }, { -50701, 10, -4 }, { 2684, 10, -4 }, { -58687, 10, -4 }, { -56689, 10, -4 }, { 27066, 10, -4 }, { -71926, 10, -4 }, { -69928, 10, -4 }, { 20831, 10, -4 }, { -77546, 10, -4 }, { 40182, 10, -4 }, { 4684, 10, -3 }, { 5088, 10, -3 }, { 48908, 10, -4 }, { 57156, 10, -4 }, { 55183, 10, -4 }, { 59306, 10, -4 }, { 40929, 10, -4 }, { 33694, 10, -4 }, { -27881, 10, -4 }, { -29635, 10, -4 }, { -30308, 10, -4 }, { -41143, 10, -4 }, { -12985, 10, -4 }, { -6524, 10, -4 }, { -24162, 10, -4 }, { -17965, 10, -4 }, { -51092, 10, -4 }, { -77856, 10, -4 }, { -74318, 10, -4 }, { -87856, 10, -4 }, { 47019, 10, -4 }, { 45752, 10, -4 }, { 60507, 10, -4 }, { 56862, 10, -4 }, { 64209, 10, -4 }, { 4746, 10, -3 }, { 33556, 10, -4 }, { 27561, 10, -4 }, { 27249, 10, -4 }, { 40845, 10, -4 } }, y { { 2151, 10, -4 }, { 3381, 10, -4 }, { 36106, 10, -4 }, { -9124, 10, -4 }, { 82, 10, -4 }, { 9125, 10, -4 }, { 2489, 10, -3 }, { -6748, 10, -4 }, { 11656, 10, -4 }, { -5002, 10, -4 }, { 1849, 10, -3 }, { -4285, 10, -4 }, { 13374, 10, -4 }, { -2576, 10, -4 }, { -10617, 10, -4 }, { 13841, 10, -4 }, { -6954, 10, -4 }, { -14995, 10, -4 }, { 2619, 10, -3 }, { -13165, 10, -4 }, { 12336, 10, -4 }, { 3, 10, -2 }, { -984, 10, -3 }, { -544, 10, -4 }, { -21123, 10, -4 }, { -11828, 10, -4 }, { -22117, 10, -4 }, { -19357, 10, -4 }, { -13647, 10, -4 }, { -2672, 10, -4 }, { -17498, 10, -4 }, { 8385, 10, -4 }, { 19076, 10, -4 }, { -9974, 10, -4 }, { -10022, 10, -4 }, { 226, 10, -2 }, { 26886, 10, -4 }, { -12093, 10, -4 }, { -5525, 10, -4 }, { -19803, 10, -4 }, { -16567, 10, -4 }, { 20426, 10, -4 }, { 7402, 10, -4 }, { -29185, 10, -4 }, { -12601, 10, -4 }, { -30894, 10, -4 }, { -27565, 10, -4 }, { -23253, 10, -4 }, { -21282, 10, -4 }, { -531, 10, -3 }, { -9688, 10, -4 } }, z { { 3306, 10, -4 }, { 21745, 10, -4 }, { -8696, 10, -4 }, { -14878, 10, -4 }, { -995, 10, -4 }, { -1855, 10, -4 }, { -6313, 10, -4 }, { -9283, 10, -4 }, { 6841, 10, -4 }, { -3409, 10, -4 }, { 148, 10, -4 }, { -584, 10, -4 }, { -2259, 10, -4 }, { 10969, 10, -4 }, { -11727, 10, -4 }, { -62, 10, -4 }, { 11352, 10, -4 }, { -11341, 10, -4 }, { -5476, 10, -4 }, { 198, 10, -4 }, { 1797, 10, -4 }, { 7129, 10, -4 }, { -1405, 10, -4 }, { 20809, 10, -4 }, { 3876, 10, -4 }, { 26088, 10, -4 }, { 17622, 10, -4 }, { -20795, 10, -4 }, { -32804, 10, -4 }, { -19462, 10, -4 }, { -9866, 10, -4 }, { 16929, 10, -4 }, { 7722, 10, -4 }, { 6358, 10, -4 }, { -10194, 10, -4 }, { -9577, 10, -4 }, { 6423, 10, -4 }, { -20936, 10, -4 }, { 20337, 10, -4 }, { -20035, 10, -4 }, { 496, 10, -4 }, { -681, 10, -4 }, { 27519, 10, -4 }, { -2592, 10, -4 }, { 36791, 10, -4 }, { 21732, 10, -4 }, { -2395, 10, -3 }, { -13665, 10, -4 }, { -37669, 10, -4 }, { -29828, 10, -4 }, { -40091, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0060200B00000002" }, { 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 { 964163, 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 { 40597, 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 { "10 15 15123784085036740187", "11991303 11 16881310378307888285", "12047536 79 15123237559312604282", "12166972 35 18341611533621177633", "12236239 1 18272091651944871073", "12422481 6 17917714569538485333", "125118 31 12247411102716046763", "12596602 18 14836400341449845631", "13533116 47 18336262443864280144", "13782708 43 17894345610101046483", "13914758 101 18334851702754728797", "14118638 360 18333454265661244444", "14211702 104 18269279131007835135", "14347332 77 18408602535487213117", "14528608 73 11818994101728402197", "15183329 4 18408886256626194387", "15392192 104 17560519633064031775", "15419008 42 17914047595502715981", "1577012 14 18200882872130316217", "1813 80 18334862684527364092", "19301679 30 18343304747547716473", "1979834 28 17632578236772585582", "20028762 73 18412822490726019434", "20397935 70 17846785109017240598", "20691028 202 9727640509879308499", "21315764 119 16153701003710352667", "21344244 78 18131345323983008864", "21682296 61 18114177532552135617", "21781051 124 17240778310665534851", "21792934 111 17846787270134896121", "2303208 19 17095524032806218529", "23522609 53 18119280352684557613", "23559900 14 16298386894440448729", "2748736 6 10879990246590309939", "3004659 81 18343027721835358492", "312425 54 17418380160135798475", "3383291 50 18334006199049873899", "3504750 166 18130501938761164909", "3886686 26 16481095812049347541", "397830 11 17203603779005391185", "4340502 62 16272204198146468782", "46194498 28 16515681174077217708", "465052 167 18408038499117542554", "5104073 3 18129665347793372121", "5109719 28 13829848084333639387", "513202 73 18260261941854089293", "54039377 194 18115020802506051514", "59682541 52 13768202758131195274", "86090 222 17489040253847638790", "9962374 69 18337943610164766150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5667, 10, -1 }, { 2091, 10, -2 }, { 264, 10, -2 }, { 214, 10, -2 }, { 2671, 10, -2 }, { 157, 10, -2 }, { 27, 10, -2 }, { -1418, 10, -2 }, { -674, 10, -2 }, { -309, 10, -2 }, { 95, 10, -2 }, { -323, 10, -2 }, { -127, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1211865, 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 { 3176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 116, 30, 120, 152, 124, 81, 96, 22, 113, 119, 129, 20, 9, 153, 107, 160, 12, 118, 88, 31, 46, 74, 101, 115, 28, 121, 29, 15, 149, 10, 43, 111, 139, 132, 45, 148, 92, 51, 34, 82, 130, 161, 125, 70, 67, 110, 26, 57, 85, 27, 112, 18, 146, 155, 133, 90, 52, 59, 62, 49, 140, 134, 135, 21, 69, 106, 141, 126, 24, 98, 158, 144, 78, 65, 79, 127, 157, 50, 105, 8, 13, 147, 128, 56, 66, 11, 7, 103, 86, 39, 64, 76, 136, 6, 83, 44, 94, 145, 102, 99, 142, 37, 117, 150, 35, 77, 131, 48, 32, 123, 137, 71, 159, 47, 23, 93, 36, 89, 95, 104, 33, 109, 40, 38, 100, 138, 156, 97, 114, 16, 53, 14, 108, 73, 25, 17, 75, 91, 143, 72, 122, 154, 68, 63, 87, 61, 151, 80, 19, 60, 55, 42, 54, 3, 4, 1, 58, 5, 41, 84 } } } } }, 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 { "37", "1 -0.24", "10 0.37", "11 0.37", "12 0.1", "13 0.64", "14 0.19", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.77", "2 -0.19", "20 -0.15", "21 -0.18", "22 0.03", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.57", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.84", "6 -0.79", "7 -0.66", "8 0.37", "9 0.37" } }, { 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 { 64, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 1 7 13 16 19 rings", "6 12 14 15 17 18 20 rings", "6 22 23 24 25 26 27 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 } } }