PC-Compounds ::= { { id { id cid 2913892 }, 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 }, element { o, o, o, o, n, 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 } }, 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, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 18, 21, 19, 22, 20, 23, 6, 9, 10, 7, 24, 25, 8, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 38, 15, 16, 17, 39, 19, 40, 18, 41, 20, 20, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, 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, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 38, right 15, rtop 14, rbottom 39, parity any, 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 }, conformers { { x { { 26762, 10, -4 }, { -46055, 10, -4 }, { -25305, 10, -4 }, { -48201, 10, -4 }, { 38204, 10, -4 }, { 38489, 10, -4 }, { 4082, 10, -3 }, { 41399, 10, -4 }, { 51117, 10, -4 }, { 26753, 10, -4 }, { 44329, 10, -4 }, { 54038, 10, -4 }, { 1397, 10, -3 }, { -10831, 10, -4 }, { 2428, 10, -4 }, { -11873, 10, -4 }, { -2234, 10, -3 }, { -34891, 10, -4 }, { -24424, 10, -4 }, { -35933, 10, -4 }, { -52021, 10, -4 }, { -13062, 10, -4 }, { -5337, 10, -3 }, { 29148, 10, -4 }, { 46413, 10, -4 }, { 50226, 10, -4 }, { 32945, 10, -4 }, { 49184, 10, -4 }, { 31861, 10, -4 }, { 51083, 10, -4 }, { 58993, 10, -4 }, { 53973, 10, -4 }, { 44676, 10, -4 }, { 36569, 10, -4 }, { 54341, 10, -4 }, { 46361, 10, -4 }, { 63711, 10, -4 }, { 14392, 10, -4 }, { 2434, 10, -4 }, { -2807, 10, -4 }, { -21639, 10, -4 }, { -45029, 10, -4 }, { -55181, 10, -4 }, { -60835, 10, -4 }, { -7785, 10, -4 }, { -6759, 10, -4 }, { -15652, 10, -4 }, { -4679, 10, -3 }, { -54581, 10, -4 }, { -63174, 10, -4 } }, y { { -27026, 10, -4 }, { -17232, 10, -4 }, { 24541, 10, -4 }, { 968, 10, -3 }, { -917, 10, -3 }, { 436, 10, -3 }, { 14969, 10, -4 }, { 29127, 10, -4 }, { -15864, 10, -4 }, { -15719, 10, -4 }, { 39419, 10, -4 }, { -23951, 10, -4 }, { -8072, 10, -4 }, { -8304, 10, -4 }, { -14686, 10, -4 }, { 5252, 10, -4 }, { -15819, 10, -4 }, { -9779, 10, -4 }, { 11294, 10, -4 }, { 3777, 10, -4 }, { -23664, 10, -4 }, { 31494, 10, -4 }, { 15375, 10, -4 }, { 6389, 10, -4 }, { 4838, 10, -4 }, { 12843, 10, -4 }, { 14457, 10, -4 }, { 29685, 10, -4 }, { 31546, 10, -4 }, { -22585, 10, -4 }, { -8448, 10, -4 }, { 37449, 10, -4 }, { 49464, 10, -4 }, { 39314, 10, -4 }, { -17571, 10, -4 }, { -31584, 10, -4 }, { -28989, 10, -4 }, { 2649, 10, -4 }, { -25526, 10, -4 }, { 10782, 10, -4 }, { -26394, 10, -4 }, { -30782, 10, -4 }, { -16282, 10, -4 }, { -29133, 10, -4 }, { 27626, 10, -4 }, { 31651, 10, -4 }, { 41903, 10, -4 }, { 2333, 10, -3 }, { 7691, 10, -4 }, { 19687, 10, -4 } }, z { { -8829, 10, -4 }, { -4422, 10, -4 }, { 6453, 10, -4 }, { 1763, 10, -4 }, { 678, 10, -4 }, { 6202, 10, -4 }, { -4504, 10, -4 }, { 1276, 10, -4 }, { -204, 10, -4 }, { -3939, 10, -4 }, { -953, 10, -3 }, { 12266, 10, -4 }, { -2972, 10, -4 }, { -461, 10, -4 }, { -1248, 10, -4 }, { 2652, 10, -4 }, { -2831, 10, -4 }, { -2086, 10, -4 }, { 3397, 10, -4 }, { 1028, 10, -4 }, { 6822, 10, -4 }, { 8729, 10, -4 }, { -10241, 10, -4 }, { 11541, 10, -4 }, { 13772, 10, -4 }, { -9737, 10, -4 }, { -12116, 10, -4 }, { 8972, 10, -4 }, { 6106, 10, -4 }, { -8861, 10, -4 }, { -193, 10, -3 }, { -14318, 10, -4 }, { -5198, 10, -4 }, { -17251, 10, -4 }, { 21157, 10, -4 }, { 13919, 10, -4 }, { 11363, 10, -4 }, { -4291, 10, -4 }, { -358, 10, -4 }, { 474, 10, -3 }, { -5287, 10, -4 }, { 11323, 10, -4 }, { 1426, 10, -3 }, { 3362, 10, -4 }, { 17514, 10, -4 }, { -229, 10, -4 }, { 1094, 10, -3 }, { -1388, 10, -3 }, { -17941, 10, -4 }, { -804, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002C766400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808342, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30457, 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 { "10498660 4 18341900739781561644", "10670039 82 18338531840966248404", "10906281 52 17916880023998835417", "12166972 35 17968100832221204454", "12403259 118 18342730789440134770", "12403260 363 18412259515455877402", "13533116 47 18260830436167145338", "13583140 156 17750805345777656657", "14251764 38 18411422769690231584", "14257110 125 18120097436443194396", "14466204 15 18192988215465639722", "14787075 74 18264768942573136675", "14790565 3 18126295134449683305", "14849402 71 18261111916108443864", "15196674 1 18411136956584983685", "17492 89 18340772559136620414", "17844677 252 18409454690931086331", "18681886 176 18272087202453905850", "20567600 9 18262818353638655356", "20715895 44 18194115223168524629", "21033648 29 17272828950129796714", "21315763 129 18410290285719687566", "21315764 268 18260823761429115685", "21623110 236 18412833503544126649", "21709351 56 18412257307895649598", "21792934 111 18342167865699259121", "23402539 116 18411130304013529991", "23559900 14 18270678667037697498", "245318 6 17535201256416610220", "350125 39 18411981347830720988", "351380 180 18410571752174983586", "4214541 1 18340768122292465570", "474 4 18115026437069925236", "5104073 3 18410296917001292427", "5283173 99 18262791870648482373", "5312544 6 18337674238843953476", "67856867 119 18410570704339775442", "9709674 26 18341902852705381646", "9981440 41 18047471412046766824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 136, 10, -1 }, { 414, 10, -2 }, { 91, 10, -2 }, { 55, 10, -2 }, { 302, 10, -2 }, { 3, 10, -2 }, { -74, 10, -2 }, { 0, 10, 0 }, { 402, 10, -2 }, { -3, 10, -2 }, { 21, 10, -2 }, { 9, 10, -2 }, { -93, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 892316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 2, 25, 31, 24, 27, 35, 8, 21, 14, 20, 36, 16, 37, 33, 23, 17, 30, 34, 32, 18, 26, 3, 22, 7, 13, 4, 6, 11, 28, 9, 38, 5, 29, 15, 12, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.62", "13 -0.14", "14 0.03", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.66", "6 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }