PC-Compounds ::= { { id { id cid 57390897 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 22, 56, 3, 4, 8, 9, 5, 23, 24, 7, 10, 6, 25, 26, 7, 27, 28, 11, 29, 30, 31, 32, 33, 34, 12, 35, 36, 37, 38, 13, 39, 15, 17, 15, 16, 18, 40, 41, 19, 42, 43, 44, 45, 46, 47, 48, 49, 20, 21, 50, 51, 52, 22, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 18, below 40, parity any, type tetrahedral }, planar { left 10, ltop 4, lbottom 35, right 12, rtop 39, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 17, right 15, rtop 41, rbottom 14, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 20, right 21, rtop 22, rbottom 53, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -62603, 10, -4 }, { 38527, 10, -4 }, { 53634, 10, -4 }, { 30515, 10, -4 }, { 55956, 10, -4 }, { 4967, 10, -3 }, { 35775, 10, -4 }, { 37718, 10, -4 }, { 32978, 10, -4 }, { 16887, 10, -4 }, { 28882, 10, -4 }, { 6549, 10, -4 }, { -7441, 10, -4 }, { -31422, 10, -4 }, { -16545, 10, -4 }, { -39658, 10, -4 }, { -10742, 10, -4 }, { -34709, 10, -4 }, { -40747, 10, -4 }, { -29842, 10, -4 }, { -50832, 10, -4 }, { -62549, 10, -4 }, { 58434, 10, -4 }, { 58719, 10, -4 }, { 66707, 10, -4 }, { 51775, 10, -4 }, { 56138, 10, -4 }, { 49379, 10, -4 }, { 44727, 10, -4 }, { 40234, 10, -4 }, { 27774, 10, -4 }, { 38927, 10, -4 }, { 22654, 10, -4 }, { 32981, 10, -4 }, { 15362, 10, -4 }, { 24387, 10, -4 }, { 2138, 10, -3 }, { 36199, 10, -4 }, { 8175, 10, -4 }, { -34592, 10, -4 }, { -13064, 10, -4 }, { -49723, 10, -4 }, { -35451, 10, -4 }, { -5376, 10, -4 }, { -2134, 10, -3 }, { -7935, 10, -4 }, { -45348, 10, -4 }, { -29011, 10, -4 }, { -32385, 10, -4 }, { -20218, 10, -4 }, { -31845, 10, -4 }, { -2893, 10, -3 }, { -50753, 10, -4 }, { -71819, 10, -4 }, { -62382, 10, -4 }, { -70474, 10, -4 } }, y { { -15582, 10, -4 }, { -13046, 10, -4 }, { -10466, 10, -4 }, { 174, 10, -4 }, { -13, 10, -3 }, { 13136, 10, -4 }, { 12007, 10, -4 }, { -20939, 10, -4 }, { -2196, 10, -3 }, { -948, 10, -4 }, { 25439, 10, -4 }, { 567, 10, -3 }, { 511, 10, -3 }, { 13661, 10, -4 }, { 12499, 10, -4 }, { 9563, 10, -4 }, { -3861, 10, -4 }, { 28132, 10, -4 }, { -5407, 10, -4 }, { -11639, 10, -4 }, { -12982, 10, -4 }, { -8429, 10, -4 }, { -694, 10, -3 }, { -19805, 10, -4 }, { 1251, 10, -4 }, { -3564, 10, -4 }, { 18122, 10, -4 }, { 19569, 10, -4 }, { -29376, 10, -4 }, { -14585, 10, -4 }, { -25201, 10, -4 }, { -31098, 10, -4 }, { -25053, 10, -4 }, { -16765, 10, -4 }, { -7177, 10, -4 }, { 27997, 10, -4 }, { 26101, 10, -4 }, { 33253, 10, -4 }, { 11591, 10, -4 }, { 742, 10, -3 }, { 18633, 10, -4 }, { 13862, 10, -4 }, { 14169, 10, -4 }, { -611, 10, -4 }, { -4032, 10, -4 }, { -14219, 10, -4 }, { 29185, 10, -4 }, { 31224, 10, -4 }, { 35098, 10, -4 }, { -11172, 10, -4 }, { -22184, 10, -4 }, { -6454, 10, -4 }, { -23642, 10, -4 }, { -1067, 10, -3 }, { 2228, 10, -4 }, { -12715, 10, -4 } }, z { { -13126, 10, -4 }, { -2278, 10, -4 }, { 252, 10, -4 }, { -2859, 10, -4 }, { 11126, 10, -4 }, { 7136, 10, -4 }, { 1191, 10, -4 }, { -15574, 10, -4 }, { 907, 10, -3 }, { -7793, 10, -4 }, { 477, 10, -4 }, { -2362, 10, -4 }, { -6696, 10, -4 }, { -2505, 10, -4 }, { 2, 10, -4 }, { 9906, 10, -4 }, { -1834, 10, -3 }, { -6372, 10, -4 }, { 12003, 10, -4 }, { 20317, 10, -4 }, { 7266, 10, -4 }, { -841, 10, -4 }, { -8985, 10, -4 }, { 2966, 10, -4 }, { 12756, 10, -4 }, { 20658, 10, -4 }, { -199, 10, -4 }, { 16019, 10, -4 }, { -15537, 10, -4 }, { -24145, 10, -4 }, { -17287, 10, -4 }, { 1019, 10, -3 }, { 7054, 10, -4 }, { 18714, 10, -4 }, { -16529, 10, -4 }, { 10122, 10, -4 }, { -7442, 10, -4 }, { -1917, 10, -4 }, { 6622, 10, -4 }, { -10905, 10, -4 }, { 833, 10, -3 }, { 9205, 10, -4 }, { 18953, 10, -4 }, { -27323, 10, -4 }, { -2093, 10, -3 }, { -16118, 10, -4 }, { -8764, 10, -4 }, { -15207, 10, -4 }, { 1764, 10, -4 }, { 15165, 10, -4 }, { 22511, 10, -4 }, { 29918, 10, -4 }, { 9503, 10, -4 }, { 4529, 10, -4 }, { -3194, 10, -4 }, { -18066, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BB73100000001" }, { 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 { 448742, 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 { 40659, 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 18339070593194938032", "10366900 7 18262531388881187680", "10613725 11 12757142489881360967", "11045977 3 18334861588756497016", "11135609 201 16557607803049358042", "11405975 8 18335990752986626017", "11595378 159 15554456145464610818", "11724838 91 18059850714325973748", "12403259 118 18272371957962977321", "12507560 40 18411983542068639348", "12596602 18 17346883342439202643", "12916748 109 14405194970922193081", "13533116 47 18408323310893569067", "13583140 156 18337386054600805901", "13675066 3 18340205198451759100", "14251752 14 14056992828614258991", "14848160 23 18041278859242377491", "15183329 4 14418126332136403391", "15188451 53 18040710376864618313", "15880784 105 18131358496647191947", "16752209 62 14129049318444951308", "17844677 252 18411424981566688496", "17857418 61 18113617872026886923", "18222031 100 17022906761031374748", "19377110 9 16630520748097681693", "19489759 90 17967811635531838925", "20028762 73 18273214200923408655", "20645477 70 18342740689524102246", "21065199 12 18410013208699778248", "21623969 137 18272370867325600882", "23198884 109 11674878905774670763", "23559900 14 17822859809074958717", "239999 70 18411426086006091494", "29717793 49 13623523537891374458", "3004659 81 11458418051018486056", "339767 52 17168144559132609891", "4015057 19 18263923401421285569", "5104073 3 18270678662763706456", "5283173 99 17967802844003160749", "5924683 9 18409451371664905313", "59682541 52 12685362033135316435", "602551 16 17458069265875932336", "7495541 125 17846494867827779449", "8988823 20 18335419109813032416", "90127 26 18271248205592114436", "960060 61 13262399989882057862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44688, 10, -2 }, { 153, 10, -1 }, { 247, 10, -2 }, { 146, 10, -2 }, { 736, 10, -2 }, { 75, 10, -2 }, { 4, 10, -2 }, { -495, 10, -2 }, { -206, 10, -2 }, { -11, 10, -2 }, { 15, 10, -2 }, { 65, 10, -2 }, { -63, 10, -2 }, { 95, 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 { 882853, 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 { 2677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 57, 202, 153, 148, 55, 127, 163, 115, 139, 135, 156, 106, 83, 98, 5, 36, 134, 209, 222, 171, 110, 141, 123, 217, 97, 69, 70, 218, 150, 75, 18, 216, 143, 194, 100, 160, 159, 192, 3, 42, 168, 53, 60, 124, 92, 22, 183, 9, 165, 133, 114, 166, 73, 172, 146, 205, 67, 152, 102, 14, 198, 43, 213, 210, 121, 144, 38, 193, 17, 140, 20, 30, 21, 169, 34, 212, 154, 88, 138, 116, 155, 142, 82, 10, 214, 72, 78, 180, 64, 187, 201, 65, 50, 117, 177, 45, 77, 137, 91, 157, 99, 219, 89, 145, 24, 149, 211, 129, 101, 51, 62, 35, 40, 54, 185, 68, 131, 125, 31, 120, 103, 206, 203, 85, 90, 96, 16, 74, 94, 182, 25, 132, 186, 158, 221, 112, 2, 52, 197, 63, 6, 95, 28, 81, 181, 161, 61, 173, 164, 170, 130, 111, 195, 176, 93, 175, 19, 191, 204, 58, 200, 56, 26, 66, 48, 27, 151, 126, 84, 47, 215, 11, 190, 109, 167, 86, 136, 189, 179, 104, 79, 76, 23, 4, 13, 41, 128, 196, 207, 8, 39, 33, 12, 32, 113, 29, 108, 37, 162, 80, 107, 15, 44, 7, 49, 147, 178, 71, 174, 184, 119, 188, 87, 220, 208, 59, 105, 199, 118, 46 } } } } }, 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 { "22", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.29", "16 0.14", "17 0.14", "19 -0.28", "2 0.14", "20 0.14", "21 -0.29", "22 0.42", "35 0.15", "39 0.15", "4 -0.14", "41 0.15", "53 0.15", "56 0.4", "6 0.14", "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 { 68, 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 1 acceptor", "1 1 donor", "1 17 hydrophobe", "1 18 hydrophobe", "1 20 hydrophobe", "3 2 8 9 hydrophobe", "4 14 15 16 19 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }