PC-Compounds ::= { { id { id cid 50938259 }, 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 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 29, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 10, 12, 30, 7, 8, 10, 10, 11, 12, 30, 31, 56, 9, 15, 13, 37, 38, 12, 16, 14, 39, 40, 19, 20, 21, 22, 17, 41, 18, 42, 18, 43, 44, 24, 45, 25, 46, 27, 47, 28, 48, 24, 25, 29, 49, 50, 27, 28, 30, 51, 52, 53, 54, 55, 32, 33, 34, 57, 35, 58, 36, 59, 36, 60, 61 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 15508, 10, -4 }, { 27739, 10, -4 }, { -44389, 10, -4 }, { 33206, 10, -4 }, { 21161, 10, -4 }, { -47812, 10, -4 }, { 41684, 10, -4 }, { 35438, 10, -4 }, { 39834, 10, -4 }, { 22783, 10, -4 }, { 10199, 10, -4 }, { 29133, 10, -4 }, { 30151, 10, -4 }, { -3089, 10, -4 }, { 52046, 10, -4 }, { 48081, 10, -4 }, { 60265, 10, -4 }, { 58283, 10, -4 }, { 38785, 10, -4 }, { 16604, 10, -4 }, { -13189, 10, -4 }, { -533, 10, -3 }, { 20322, 10, -4 }, { 33868, 10, -4 }, { 11689, 10, -4 }, { -27774, 10, -4 }, { -25531, 10, -4 }, { -17672, 10, -4 }, { 15069, 10, -4 }, { -40648, 10, -4 }, { -60369, 10, -4 }, { -67177, 10, -4 }, { -65929, 10, -4 }, { -79542, 10, -4 }, { -78296, 10, -4 }, { -85102, 10, -4 }, { 46064, 10, -4 }, { 3033, 10, -3 }, { 10252, 10, -4 }, { 11716, 10, -4 }, { 54538, 10, -4 }, { 46705, 10, -4 }, { 68281, 10, -4 }, { 64674, 10, -4 }, { 49316, 10, -4 }, { 9698, 10, -4 }, { -11615, 10, -4 }, { 2369, 10, -4 }, { 40684, 10, -4 }, { 1115, 10, -4 }, { -33196, 10, -4 }, { -19193, 10, -4 }, { 15676, 10, -4 }, { 4632, 10, -4 }, { 20779, 10, -4 }, { -43566, 10, -4 }, { -63534, 10, -4 }, { -60735, 10, -4 }, { -84853, 10, -4 }, { -82627, 10, -4 }, { -9473, 10, -3 } }, y { { 619, 10, -3 }, { 36503, 10, -4 }, { 14324, 10, -4 }, { 92, 10, -3 }, { 2135, 10, -3 }, { 2982, 10, -4 }, { 444, 10, -3 }, { -11819, 10, -4 }, { 16579, 10, -4 }, { 9245, 10, -4 }, { 30069, 10, -4 }, { 25748, 10, -4 }, { -23439, 10, -4 }, { 25128, 10, -4 }, { -3986, 10, -4 }, { 20252, 10, -4 }, { -348, 10, -4 }, { 11772, 10, -4 }, { -33618, 10, -4 }, { -2407, 10, -3 }, { 21988, 10, -4 }, { 23678, 10, -4 }, { -4506, 10, -3 }, { -44428, 10, -4 }, { -34881, 10, -4 }, { 15948, 10, -4 }, { 17396, 10, -4 }, { 19088, 10, -4 }, { -56625, 10, -4 }, { 1117, 10, -3 }, { -3267, 10, -4 }, { -1563, 10, -4 }, { -11121, 10, -4 }, { -7713, 10, -4 }, { -1727, 10, -3 }, { -15566, 10, -4 }, { -12845, 10, -4 }, { -11823, 10, -4 }, { 30605, 10, -4 }, { 4032, 10, -3 }, { -13319, 10, -4 }, { 29688, 10, -4 }, { -6958, 10, -4 }, { 14629, 10, -4 }, { -33463, 10, -4 }, { -16293, 10, -4 }, { 23148, 10, -4 }, { 26134, 10, -4 }, { -52318, 10, -4 }, { -35259, 10, -4 }, { 15469, 10, -4 }, { 17999, 10, -4 }, { -54498, 10, -4 }, { -58725, 10, -4 }, { -65733, 10, -4 }, { 658, 10, -4 }, { 4353, 10, -4 }, { -12532, 10, -4 }, { -6395, 10, -4 }, { -23385, 10, -4 }, { -20354, 10, -4 } }, z { { -24816, 10, -4 }, { 8235, 10, -4 }, { 17985, 10, -4 }, { -10864, 10, -4 }, { -821, 10, -3 }, { -227, 10, -3 }, { 47, 10, -4 }, { -17701, 10, -4 }, { 6682, 10, -4 }, { -15299, 10, -4 }, { -12357, 10, -4 }, { 2453, 10, -4 }, { -9799, 10, -4 }, { -7413, 10, -4 }, { 445, 10, -3 }, { 17432, 10, -4 }, { 15151, 10, -4 }, { 21643, 10, -4 }, { -5745, 10, -4 }, { -6538, 10, -4 }, { -16506, 10, -4 }, { 6279, 10, -4 }, { 4834, 10, -4 }, { 157, 10, -3 }, { 778, 10, -4 }, { 1783, 10, -4 }, { -11908, 10, -4 }, { 10877, 10, -4 }, { 12651, 10, -4 }, { 6572, 10, -4 }, { -291, 10, -4 }, { 11765, 10, -4 }, { -10387, 10, -4 }, { 13723, 10, -4 }, { -8431, 10, -4 }, { 3625, 10, -4 }, { -20213, 10, -4 }, { -27413, 10, -4 }, { -23317, 10, -4 }, { -8782, 10, -4 }, { -386, 10, -4 }, { 22649, 10, -4 }, { 18318, 10, -4 }, { 29942, 10, -4 }, { -8407, 10, -4 }, { -9659, 10, -4 }, { -27196, 10, -4 }, { 13531, 10, -4 }, { 4636, 10, -4 }, { 3259, 10, -4 }, { -19354, 10, -4 }, { 21584, 10, -4 }, { 2337, 10, -3 }, { 10075, 10, -4 }, { 10549, 10, -4 }, { -11204, 10, -4 }, { 20041, 10, -4 }, { -19832, 10, -4 }, { 23106, 10, -4 }, { -16293, 10, -4 }, { 5149, 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 "0309419300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1129872, 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 { 45698, 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 18411696587235950798", "10316853 100 18410859888661547646", "11443803 9 17605014653465482092", "11478447 30 17755007602058643251", "11828532 37 17240772842902706641", "12202916 173 17895187835469892472", "12977781 61 17827054248060428716", "1361 2 18409733980080582539", "14910700 183 18339353192893917328", "15183329 4 13912591767768733509", "15347590 135 17989481944036102672", "15448158 91 18050564041481568414", "15510800 12 18113628888966096171", "19301679 30 18410862053753060257", "19315092 285 18129664084487665162", "20028762 73 18340764931210814622", "20609170 109 16307064012811547042", "20775530 9 17754754727194133442", "21057603 30 11526520809148803154", "21197605 99 18342736347154326014", "22122407 14 9583523144513406119", "22956985 138 18119241758735546602", "25222932 49 18343581824124215980", "3986486 107 8790607052413462760", "4408954 87 18270952553113631990", "50009960 94 17898272927564247322", "5104073 3 17703518688405758521", "5223283 242 8141541166008154169", "58902169 19 11891325483121106785", "6441014 3 17616815431666189867", "86090 222 18335147487707830482", "9831232 110 18260833687926581877" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70831, 10, -2 }, { 1907, 10, -2 }, { 591, 10, -2 }, { 182, 10, -2 }, { 4565, 10, -2 }, { 821, 10, -2 }, { -8, 10, -2 }, { 696, 10, -2 }, { 678, 10, -2 }, { -72, 10, -1 }, { 86, 10, -2 }, { -99, 10, -2 }, { -62, 10, -2 }, { 91, 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 { 1565075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3771, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 63, 48, 65, 54, 44, 25, 66, 45, 53, 56, 39, 18, 15, 68, 7, 30, 26, 32, 23, 61, 67, 43, 69, 27, 40, 50, 38, 12, 41, 31, 46, 64, 11, 29, 6, 47, 2, 49, 20, 35, 13, 22, 19, 51, 36, 24, 60, 28, 58, 52, 16, 34, 5, 17, 14, 62, 21, 57, 55, 4, 37, 33, 8, 10, 9, 42, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.57", "10 0.69", "11 0.44", "12 0.54", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 0.54", "31 0.12", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.48", "41 0.15", "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 -0.42", "50 0.15", "51 0.15", "52 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 0.12", "8 0.44", "9 0.09" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "6 13 19 20 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 31 32 33 34 35 36 rings", "6 4 5 7 9 10 12 rings", "6 7 9 15 16 17 18 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }