PC-Compounds ::= { { id { id cid 54718830 }, 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 }, element { cl, cl, f, f, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 28, 28, 28 }, aid2 { 15, 21, 18, 25, 25, 19, 23, 16, 25, 24, 38, 27, 28, 27, 12, 16, 22, 13, 14, 15, 17, 18, 16, 19, 29, 20, 21, 21, 30, 31, 32, 33, 24, 34, 35, 26, 36, 27, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 8, lbottom 23, right 26, rtop 27, rbottom 37, 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 }, conformers { { x { { -19921, 10, -4 }, { 2756, 10, -3 }, { -22148, 10, -4 }, { -56805, 10, -4 }, { -44952, 10, -4 }, { 21595, 10, -4 }, { -51665, 10, -4 }, { 44064, 10, -4 }, { 67126, 10, -4 }, { 68192, 10, -4 }, { -45998, 10, -4 }, { -35791, 10, -4 }, { -25785, 10, -4 }, { -12897, 10, -4 }, { -29574, 10, -4 }, { -42795, 10, -4 }, { -1739, 10, -4 }, { -11518, 10, -4 }, { 10798, 10, -4 }, { 1021, 10, -4 }, { 12178, 10, -4 }, { -58829, 10, -4 }, { 24732, 10, -4 }, { 39425, 10, -4 }, { -46999, 10, -4 }, { 47512, 10, -4 }, { 62032, 10, -4 }, { 81181, 10, -4 }, { -2791, 10, -4 }, { 193, 10, -3 }, { -58106, 10, -4 }, { -61192, 10, -4 }, { -66553, 10, -4 }, { 19149, 10, -4 }, { 218, 10, -2 }, { -38034, 10, -4 }, { 43495, 10, -4 }, { 53605, 10, -4 }, { 83967, 10, -4 }, { 83521, 10, -4 }, { 86799, 10, -4 } }, y { { -16556, 10, -4 }, { 33685, 10, -4 }, { 31721, 10, -4 }, { -37363, 10, -4 }, { -33322, 10, -4 }, { 8245, 10, -4 }, { -1577, 10, -3 }, { -6326, 10, -4 }, { -15793, 10, -4 }, { -12452, 10, -4 }, { 5857, 10, -4 }, { 14583, 10, -4 }, { 7907, 10, -4 }, { 14103, 10, -4 }, { -498, 10, -3 }, { -6014, 10, -4 }, { 8238, 10, -4 }, { 25952, 10, -4 }, { 14224, 10, -4 }, { 31935, 10, -4 }, { 26073, 10, -4 }, { 9642, 10, -4 }, { -4967, 10, -4 }, { -7356, 10, -4 }, { -29388, 10, -4 }, { -10465, 10, -4 }, { -1293, 10, -3 }, { -18483, 10, -4 }, { -901, 10, -4 }, { 41166, 10, -4 }, { 932, 10, -3 }, { 19767, 10, -4 }, { 2748, 10, -4 }, { -12098, 10, -4 }, { -6531, 10, -4 }, { -3093, 10, -3 }, { -11252, 10, -4 }, { -8068, 10, -4 }, { -20612, 10, -4 }, { -27233, 10, -4 }, { -9741, 10, -4 } }, z { { -10924, 10, -4 }, { -4533, 10, -4 }, { -13324, 10, -4 }, { 4038, 10, -4 }, { -1374, 10, -3 }, { 10382, 10, -4 }, { -97, 10, -3 }, { 20978, 10, -4 }, { -12858, 10, -4 }, { 9958, 10, -4 }, { 6293, 10, -4 }, { 6831, 10, -4 }, { 1025, 10, -4 }, { -298, 10, -4 }, { -3188, 10, -4 }, { 389, 10, -4 }, { 5675, 10, -4 }, { -753, 10, -3 }, { 4421, 10, -4 }, { -8787, 10, -4 }, { -2812, 10, -4 }, { 11741, 10, -4 }, { 6183, 10, -4 }, { 8009, 10, -4 }, { -93, 10, -3 }, { -2239, 10, -4 }, { -564, 10, -4 }, { -13224, 10, -4 }, { 11484, 10, -4 }, { -14455, 10, -4 }, { 2264, 10, -3 }, { 8363, 10, -4 }, { 8263, 10, -4 }, { 12364, 10, -4 }, { -4283, 10, -4 }, { 5162, 10, -4 }, { -12303, 10, -4 }, { 21207, 10, -4 }, { -23578, 10, -4 }, { -7085, 10, -4 }, { -9799, 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 "0342F16E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661455, 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 { 35523, 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 { "10042902 136 18410575110606969198", "10290309 65 18049159969490980143", "10622 236 18054774342340352799", "11135609 201 8214151789368036607", "11315621 246 18336829697938999406", "11524674 6 17060050402743159750", "117089 54 18266186208682853635", "11756154 67 18409171030132572343", "12107183 9 18339931424778853841", "12128747 34 16485578593917578216", "12422481 6 17775002418302853614", "12553582 1 18261098652268206904", "13009979 54 18342744056863189905", "13402501 40 17988927717704753382", "13690498 29 18040999492615048860", "13782708 43 18130779024477010626", "14114206 34 17095792248902745281", "14117953 113 18411691076966788583", "14251740 57 18340483495041576224", "14251764 30 18411418393508797838", "14420673 8 18272375243581017703", "14556957 393 16733561411775615692", "14767858 380 17603595097674751122", "14955137 171 18060418010923877512", "15361156 5 18187375332421403153", "15537594 2 18261108526361435162", "16110190 28 18342455962977644844", "16120349 21 18412552016199141163", "17492 89 18193839482247129339", "1813 80 17749097915847217396", "18603816 31 17417231161973641743", "18643901 69 18270690753592289294", "19841028 212 18120087536649449163", "20621476 21 18202287970617918814", "21267235 1 18334864900645969289", "21307412 95 18339633461137389735", "21344244 246 18262245551283529380", "21403212 168 12535060859445111756", "21781055 127 17273443624326878009", "22950370 63 18408886235061472768", "23559900 14 18342448288072112633", "255183 451 18264489662240396431", "2838139 119 10665236968558713290", "335352 9 18262797364133615821", "4017518 198 17988641836191850263", "5104073 3 18130232670034316777", "6058803 2 18124327257870459617", "6700243 42 17983600528476443356", "7237137 82 17895755076507365076", "7970288 3 18334566945495096386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51884, 10, -2 }, { 1731, 10, -2 }, { 421, 10, -2 }, { 125, 10, -2 }, { 2272, 10, -2 }, { 4, 10, -1 }, { 1, 10, -1 }, { -1835, 10, -2 }, { -5, 10, -1 }, { -336, 10, -2 }, { -162, 10, -2 }, { 91, 10, -2 }, { -17, 10, -2 }, { -25, 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 { 1084771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 45, 11, 31, 38, 51, 64, 20, 34, 39, 63, 13, 5, 29, 73, 57, 48, 18, 54, 44, 33, 3, 66, 71, 23, 60, 12, 69, 2, 42, 67, 7, 19, 46, 28, 37, 43, 6, 35, 27, 55, 41, 72, 49, 70, 17, 32, 10, 30, 47, 62, 61, 52, 24, 25, 56, 4, 58, 36, 40, 9, 53, 8, 15, 21, 65, 16, 50, 14, 26, 22, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.12", "10 -0.57", "11 0.31", "12 -0.71", "13 0.23", "14 0.05", "15 0.12", "16 -0.09", "17 -0.15", "18 0.19", "19 0.08", "2 -0.18", "20 -0.15", "21 0.18", "22 0.26", "23 0.42", "24 -0.06", "25 0.96", "26 -0.14", "27 0.71", "28 0.28", "29 0.15", "3 -0.19", "30 0.15", "37 0.15", "38 0.45", "4 -0.34", "5 -0.34", "6 -0.36", "7 -0.34", "8 -0.53", "9 -0.43" } }, { 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 { 8, 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 { "7", "1 10 acceptor", "1 12 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 11 12 13 15 16 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 28, 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 5 } } }