PC-Compounds ::= { { id { id cid 53383622 }, 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 { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 24, 16, 29, 17, 30, 16, 17, 23, 34, 28, 35, 10, 11, 13, 10, 12, 16, 17, 14, 36, 12, 15, 37, 38, 39, 18, 40, 41, 19, 20, 21, 23, 27, 22, 42, 25, 43, 26, 44, 24, 45, 31, 46, 28, 47, 28, 48, 32, 49, 50, 51, 52, 53, 54, 55, 33, 56, 33, 57, 58, 59, 60, 61, 62, 63, 64 }, order { 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, double, double, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 15, bottom 12, below 37, parity counterclockwise, 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, 62, 63, 64 }, conformers { { x { { -41235, 10, -4 }, { -38281, 10, -4 }, { -14837, 10, -4 }, { -42044, 10, -4 }, { -36272, 10, -4 }, { 25529, 10, -4 }, { 48859, 10, -4 }, { -4948, 10, -4 }, { -23626, 10, -4 }, { -1962, 10, -3 }, { -208, 10, -4 }, { -11366, 10, -4 }, { 1522, 10, -4 }, { -2648, 10, -3 }, { 12767, 10, -4 }, { -357, 10, -2 }, { -25929, 10, -4 }, { 153, 10, -2 }, { -22587, 10, -4 }, { 21422, 10, -4 }, { 1624, 10, -3 }, { -31842, 10, -4 }, { 26654, 10, -4 }, { -42454, 10, -4 }, { 3355, 10, -3 }, { 28368, 10, -4 }, { 16636, 10, -4 }, { 37021, 10, -4 }, { -49576, 10, -4 }, { -15653, 10, -4 }, { 39345, 10, -4 }, { 29328, 10, -4 }, { 40682, 10, -4 }, { 37657, 10, -4 }, { 51777, 10, -4 }, { -2154, 10, -3 }, { 698, 10, -4 }, { -8501, 10, -4 }, { -13304, 10, -4 }, { -4175, 10, -4 }, { 1635, 10, -4 }, { -13518, 10, -4 }, { 1883, 10, -3 }, { 97, 10, -2 }, { -3075, 10, -3 }, { -50859, 10, -4 }, { 40255, 10, -4 }, { 30412, 10, -4 }, { 7904, 10, -4 }, { -58702, 10, -4 }, { -48055, 10, -4 }, { -50539, 10, -4 }, { -2415, 10, -3 }, { -16485, 10, -4 }, { -6458, 10, -4 }, { 48604, 10, -4 }, { 30369, 10, -4 }, { 50559, 10, -4 }, { 43548, 10, -4 }, { 43459, 10, -4 }, { 3488, 10, -3 }, { 52624, 10, -4 }, { 44563, 10, -4 }, { 61569, 10, -4 } }, y { { -21945, 10, -4 }, { 27145, 10, -4 }, { 627, 10, -3 }, { 7068, 10, -4 }, { 14726, 10, -4 }, { -804, 10, -3 }, { 23021, 10, -4 }, { -4994, 10, -4 }, { 944, 10, -3 }, { -4837, 10, -4 }, { 8157, 10, -4 }, { 18047, 10, -4 }, { -16031, 10, -4 }, { -15534, 10, -4 }, { 12093, 10, -4 }, { 14109, 10, -4 }, { 10561, 10, -4 }, { -18849, 10, -4 }, { -21482, 10, -4 }, { 20705, 10, -4 }, { 7154, 10, -4 }, { -31432, 10, -4 }, { -14714, 10, -4 }, { -3271, 10, -3 }, { 2438, 10, -3 }, { 10829, 10, -4 }, { -25679, 10, -4 }, { 19442, 10, -4 }, { 32896, 10, -4 }, { 6799, 10, -4 }, { -17407, 10, -4 }, { -28369, 10, -4 }, { -24234, 10, -4 }, { -4189, 10, -4 }, { 17606, 10, -4 }, { -6099, 10, -4 }, { 8058, 10, -4 }, { 24732, 10, -4 }, { 2454, 10, -3 }, { -25339, 10, -4 }, { -14414, 10, -4 }, { -19128, 10, -4 }, { 24619, 10, -4 }, { 703, 10, -4 }, { -37377, 10, -4 }, { -39459, 10, -4 }, { 31082, 10, -4 }, { 6679, 10, -4 }, { -29015, 10, -4 }, { 27491, 10, -4 }, { 32778, 10, -4 }, { 43273, 10, -4 }, { 904, 10, -4 }, { 17189, 10, -4 }, { 2525, 10, -4 }, { -14505, 10, -4 }, { -33686, 10, -4 }, { -26326, 10, -4 }, { -12915, 10, -4 }, { 2837, 10, -4 }, { 1101, 10, -4 }, { 6689, 10, -4 }, { 20987, 10, -4 }, { 21483, 10, -4 } }, z { { 547, 10, -3 }, { 7421, 10, -4 }, { -18753, 10, -4 }, { 18212, 10, -4 }, { -17127, 10, -4 }, { 2583, 10, -3 }, { -13473, 10, -4 }, { 5311, 10, -4 }, { 2799, 10, -4 }, { 725, 10, -3 }, { 10104, 10, -4 }, { 6321, 10, -4 }, { 12415, 10, -4 }, { -396, 10, -4 }, { 3871, 10, -4 }, { 10473, 10, -4 }, { -12088, 10, -4 }, { 7038, 10, -4 }, { -12196, 10, -4 }, { 10616, 10, -4 }, { -8703, 10, -4 }, { -16479, 10, -4 }, { 14004, 10, -4 }, { -7789, 10, -4 }, { 4787, 10, -4 }, { -14534, 10, -4 }, { -5051, 10, -4 }, { -7789, 10, -4 }, { 14066, 10, -4 }, { -33031, 10, -4 }, { 888, 10, -3 }, { -10175, 10, -4 }, { -321, 10, -3 }, { 32272, 10, -4 }, { -26348, 10, -4 }, { 18015, 10, -4 }, { 21062, 10, -4 }, { -1905, 10, -4 }, { 14964, 10, -4 }, { 11165, 10, -4 }, { 23274, 10, -4 }, { -17596, 10, -4 }, { 20417, 10, -4 }, { -14466, 10, -4 }, { -25455, 10, -4 }, { -8588, 10, -4 }, { 10094, 10, -4 }, { -24344, 10, -4 }, { -10577, 10, -4 }, { 11378, 10, -4 }, { 24901, 10, -4 }, { 10767, 10, -4 }, { -36608, 10, -4 }, { -36351, 10, -4 }, { -37118, 10, -4 }, { 13721, 10, -4 }, { -19587, 10, -4 }, { -7215, 10, -4 }, { 35292, 10, -4 }, { 26201, 10, -4 }, { 41448, 10, -4 }, { -2602, 10, -3 }, { -33863, 10, -4 }, { -29342, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E91C600000001" }, { 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 { 119245, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 { "10190108 129 17979100458848238819", "10369192 42 17824568450371636572", "1100329 8 18267872683161555947", "11578080 2 18040996215723502117", "12422481 6 17897136132348273920", "12633257 1 18189046512796481755", "12788726 201 18268991050365732843", "13140716 1 18408882906308734187", "13224815 77 18186513336801045523", "133893 2 17749097916295064586", "13540713 5 18334571352030561698", "13583140 156 17274241937796757291", "15484559 13 17037779614935226431", "17980427 23 18265027229374506858", "20600515 1 17903327361642806898", "20691752 17 17095246921073168906", "20764821 26 17677035872444048220", "21033648 29 17625520312155917840", "22393880 68 18201169840074617772", "23559900 14 18200030621453298858", "25147074 1 18261386771443189033", "2818148 4 18342745134398827307", "3380486 145 17319261274193079274", "460360 51 18261941990682356603", "469060 322 17751359706234465421", "5252454 2 18335991908274981701", "57527295 17 18266480822596538462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68394, 10, -2 }, { 991, 10, -2 }, { 411, 10, -2 }, { 255, 10, -2 }, { 33, 10, -2 }, { 88, 10, -2 }, { 47, 10, -2 }, { -195, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { 36, 10, -2 }, { 146, 10, -2 }, { -5, 10, -1 }, { -284, 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 { 1474924, 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 { 3796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 10, 9, 8, 3, 2, 7, 6, 5, 4 } } } } }, 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 { "45", "1 -0.08", "10 0.45", "11 0.41", "13 0.41", "14 -0.14", "15 -0.14", "16 0.66", "17 0.66", "18 -0.14", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.43", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.36", "8 -0.81", "9 0.12" } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "5 1 14 19 22 24 rings", "5 8 9 10 11 12 rings", "6 15 20 21 25 26 28 rings", "6 18 23 27 31 32 33 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }