PC-Compounds ::= { { id { id cid 16234594 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 19, 23, 18, 52, 25, 55, 25, 7, 10, 11, 19, 24, 12, 14, 9, 15, 16, 12, 20, 18, 30, 31, 21, 32, 33, 34, 15, 17, 19, 16, 35, 36, 37, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 25, 48, 49, 24, 26, 27, 28, 50, 29, 51, 29, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 17, lbottom 19, right 15, rtop 8, rbottom 36, 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 }, conformers { { x { { 39269, 10, -4 }, { -69441, 10, -4 }, { 409, 10, -4 }, { 176, 10, -4 }, { -51294, 10, -4 }, { 33513, 10, -4 }, { -37234, 10, -4 }, { -942, 10, -3 }, { -1614, 10, -3 }, { -58863, 10, -4 }, { -58376, 10, -4 }, { -30048, 10, -4 }, { 14195, 10, -4 }, { -30513, 10, -4 }, { 5228, 10, -4 }, { -16605, 10, -4 }, { 8968, 10, -4 }, { -62332, 10, -4 }, { 28285, 10, -4 }, { -8765, 10, -4 }, { -5793, 10, -3 }, { 7146, 10, -4 }, { 52402, 10, -4 }, { 47341, 10, -4 }, { 2294, 10, -4 }, { 66191, 10, -4 }, { 56423, 10, -4 }, { 74961, 10, -4 }, { 70162, 10, -4 }, { -6829, 10, -3 }, { -54157, 10, -4 }, { -54787, 10, -4 }, { -68917, 10, -4 }, { -34835, 10, -4 }, { -35491, 10, -4 }, { 8619, 10, -4 }, { -11519, 10, -4 }, { -629, 10, -4 }, { 15429, 10, -4 }, { -68625, 10, -4 }, { -5335, 10, -3 }, { -15582, 10, -4 }, { -2311, 10, -4 }, { -2687, 10, -4 }, { -624, 10, -2 }, { -47771, 10, -4 }, { -63623, 10, -4 }, { -219, 10, -4 }, { 16602, 10, -4 }, { 70009, 10, -4 }, { 52782, 10, -4 }, { -7151, 10, -3 }, { 85673, 10, -4 }, { 77135, 10, -4 }, { -278, 10, -3 } }, y { { -11134, 10, -4 }, { 12312, 10, -4 }, { -45833, 10, -4 }, { -41176, 10, -4 }, { 5103, 10, -4 }, { 13499, 10, -4 }, { 6073, 10, -4 }, { 7993, 10, -4 }, { 9892, 10, -4 }, { 2276, 10, -4 }, { 7058, 10, -4 }, { 8933, 10, -4 }, { -1041, 10, -4 }, { 4175, 10, -4 }, { 894, 10, -3 }, { 5135, 10, -4 }, { -14938, 10, -4 }, { 15238, 10, -4 }, { 1775, 10, -4 }, { 12976, 10, -4 }, { -563, 10, -3 }, { -23905, 10, -4 }, { -338, 10, -4 }, { 12449, 10, -4 }, { -37682, 10, -4 }, { -2995, 10, -4 }, { 22931, 10, -4 }, { 7556, 10, -4 }, { 20359, 10, -4 }, { -2697, 10, -4 }, { -5038, 10, -4 }, { 15762, 10, -4 }, { 9343, 10, -4 }, { 10511, 10, -4 }, { 2102, 10, -4 }, { 19006, 10, -4 }, { 3687, 10, -4 }, { -14313, 10, -4 }, { -19779, 10, -4 }, { 21617, 10, -4 }, { 2089, 10, -3 }, { 1529, 10, -3 }, { 21726, 10, -4 }, { 4412, 10, -4 }, { -14014, 10, -4 }, { -8584, 10, -4 }, { -426, 10, -3 }, { -19569, 10, -4 }, { -25109, 10, -4 }, { -12965, 10, -4 }, { 3297, 10, -3 }, { 20814, 10, -4 }, { 5715, 10, -4 }, { 28442, 10, -4 }, { -54711, 10, -4 } }, z { { 3037, 10, -4 }, { -28712, 10, -4 }, { -1361, 10, -3 }, { 8598, 10, -4 }, { 2411, 10, -4 }, { -1992, 10, -4 }, { 1943, 10, -4 }, { 101, 10, -3 }, { 13084, 10, -4 }, { -9625, 10, -4 }, { 14906, 10, -4 }, { 1355, 10, -3 }, { 1945, 10, -4 }, { -10131, 10, -4 }, { 185, 10, -4 }, { -10599, 10, -4 }, { 5443, 10, -4 }, { -16749, 10, -4 }, { 743, 10, -4 }, { 25715, 10, -4 }, { 23202, 10, -4 }, { -6801, 10, -4 }, { 16, 10, -3 }, { -2361, 10, -4 }, { -2947, 10, -4 }, { 134, 10, -4 }, { -4997, 10, -4 }, { -2502, 10, -4 }, { -5038, 10, -4 }, { -6931, 10, -4 }, { -16289, 10, -4 }, { 20512, 10, -4 }, { 12846, 10, -4 }, { 23151, 10, -4 }, { -19534, 10, -4 }, { -2227, 10, -4 }, { -20101, 10, -4 }, { 10725, 10, -4 }, { 12872, 10, -4 }, { -1045, 10, -3 }, { -19431, 10, -4 }, { 33975, 10, -4 }, { 24404, 10, -4 }, { 28809, 10, -4 }, { 17745, 10, -4 }, { 25962, 10, -4 }, { 32453, 10, -4 }, { -13643, 10, -4 }, { -12187, 10, -4 }, { 2105, 10, -4 }, { -6989, 10, -4 }, { -32952, 10, -4 }, { -2569, 10, -4 }, { -7069, 10, -4 }, { -10917, 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 "00F7B8620000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836419, 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 { 50876, 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 17386008434061124872", "10010297 198 17629778768604833483", "10090160 65 18342179938393430835", "102385 1 17763184635589426956", "10835480 77 17894907391723435573", "11135609 187 18412819192543920876", "11135926 11 18341334409926008371", "11421498 54 17845661335076908059", "11545043 162 13326846730827019595", "11991303 11 18335144253771991070", "12236239 1 17989210330378175224", "12977781 61 17386588859102377307", "13533116 47 17917152707003054114", "13540713 5 17700695048076844081", "13631057 29 18130781326685035127", "13911987 19 18412259536872841077", "13968360 50 18337665326285920710", "14767858 380 18060696191154068309", "15131766 46 15938968741576099108", "15183329 4 17346597482432790356", "15849732 13 17967255317086862524", "17138139 8 17844221099546837535", "17980427 23 13840275783881433955", "19304671 126 17100838874842259653", "19319366 153 18201152165794123599", "21033648 29 17749940163925438092", "21033650 10 16843077198536340728", "21236236 1 18339927141910566562", "21267235 1 16056873676732069661", "21365058 27 18130517395858613199", "21521721 280 18412833499006137840", "22224240 67 18411707599152062043", "23522609 53 16629706039867566528", "23569917 315 18343309145732222598", "23576562 1 17970358220521052596", "249057 3 18410296918066668350", "3178227 256 18337686285652173840", "335352 9 18411424999996232662", "3633792 109 18340767040319448828", "4058900 60 18336829684700448609", "4258327 124 18043548311651692228", "5171179 24 17270875383537630386", "5486654 2 18272652363476272850", "563151 97 18268716021718461849", "59755656 520 18412826914953252006", "6058803 2 17484527737635364003", "6376802 90 17895476909113933587", "6669772 16 18342464712312077670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57309, 10, -2 }, { 187, 10, -1 }, { 326, 10, -2 }, { 179, 10, -2 }, { 556, 10, -2 }, { 598, 10, -2 }, { -15, 10, -2 }, { -1232, 10, -2 }, { 444, 10, -2 }, { 167, 10, -2 }, { 8, 10, -1 }, { -457, 10, -2 }, { -49, 10, -2 }, { 51, 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 { 1205708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3244, 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 { 14, 22, 24, 27, 56, 23, 51, 48, 62, 38, 61, 6, 8, 31, 43, 12, 25, 57, 45, 53, 11, 59, 41, 58, 21, 29, 37, 26, 54, 52, 32, 28, 9, 19, 40, 47, 16, 13, 34, 1, 50, 18, 60, 3, 55, 49, 15, 30, 4, 2, 44, 17, 46, 33, 20, 35, 5, 39, 36, 7, 42, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.37", "11 0.37", "12 -0.15", "13 -0.09", "14 -0.15", "15 -0.18", "16 -0.15", "17 0.14", "18 0.28", "19 0.33", "2 -0.68", "20 0.14", "22 0.06", "23 0.04", "24 0.23", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.84", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.5", "6 -0.57", "7 0.1", "8 0.03", "9 -0.14" } }, { 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 { 9, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "3 3 4 25 anion", "5 1 6 19 23 24 rings", "6 23 24 26 27 28 29 rings", "6 7 8 9 12 14 16 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 } } }