PC-Compounds ::= { { id { id cid 69331613 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 22, 14, 23, 15, 40, 16, 42, 17, 43, 18, 45, 19, 44, 21, 46, 23, 47, 24, 48, 25, 20, 25, 41, 15, 16, 27, 15, 17, 28, 29, 18, 30, 19, 31, 21, 32, 20, 33, 23, 34, 22, 35, 24, 36, 37, 38, 39, 26, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 15, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 13, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 14, bottom 19, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 21, bottom 16, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 20, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 23, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 22, bottom 18, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 24, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 20, bottom 9, below 37, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -18432, 10, -4 }, { 87, 10, -2 }, { -8333, 10, -4 }, { -34256, 10, -4 }, { 20281, 10, -4 }, { -55686, 10, -4 }, { 40478, 10, -4 }, { -41024, 10, -4 }, { 16349, 10, -4 }, { -17471, 10, -4 }, { 51697, 10, -4 }, { 38043, 10, -4 }, { -19922, 10, -4 }, { 5099, 10, -4 }, { -7111, 10, -4 }, { -32228, 10, -4 }, { 16922, 10, -4 }, { -4471, 10, -3 }, { 29045, 10, -4 }, { 32222, 10, -4 }, { -42302, 10, -4 }, { -29598, 10, -4 }, { 19582, 10, -4 }, { -26176, 10, -4 }, { 47304, 10, -4 }, { 5153, 10, -3 }, { -21098, 10, -4 }, { 2409, 10, -4 }, { -5684, 10, -4 }, { -30744, 10, -4 }, { 14455, 10, -4 }, { -47529, 10, -4 }, { 26766, 10, -4 }, { 39729, 10, -4 }, { -50985, 10, -4 }, { -30818, 10, -4 }, { 2151, 10, -3 }, { -21135, 10, -4 }, { -35154, 10, -4 }, { -14663, 10, -4 }, { 34646, 10, -4 }, { -35477, 10, -4 }, { 27914, 10, -4 }, { 38038, 10, -4 }, { -63383, 10, -4 }, { -32585, 10, -4 }, { 11465, 10, -4 }, { -15438, 10, -4 }, { 43461, 10, -4 }, { 60472, 10, -4 }, { 53838, 10, -4 } }, y { { 7159, 10, -4 }, { 4, 10, -1 }, { -27733, 10, -4 }, { -26089, 10, -4 }, { -21815, 10, -4 }, { -8493, 10, -4 }, { -20049, 10, -4 }, { 13493, 10, -4 }, { 1506, 10, -3 }, { 33993, 10, -4 }, { 19904, 10, -4 }, { 1079, 10, -4 }, { -6794, 10, -4 }, { -84, 10, -2 }, { -13769, 10, -4 }, { -1251, 10, -3 }, { -18185, 10, -4 }, { -4346, 10, -4 }, { -11601, 10, -4 }, { 2146, 10, -4 }, { 10627, 10, -4 }, { 14968, 10, -4 }, { 1084, 10, -3 }, { 2962, 10, -3 }, { 10099, 10, -4 }, { 6794, 10, -4 }, { -8239, 10, -4 }, { -6449, 10, -4 }, { -12295, 10, -4 }, { -12468, 10, -4 }, { -27451, 10, -4 }, { -6281, 10, -4 }, { -1018, 10, -3 }, { 6968, 10, -4 }, { 16294, 10, -4 }, { 13285, 10, -4 }, { 19888, 10, -4 }, { 31067, 10, -4 }, { 35866, 10, -4 }, { -31349, 10, -4 }, { -6282, 10, -4 }, { -26328, 10, -4 }, { -27826, 10, -4 }, { -28578, 10, -4 }, { -3111, 10, -4 }, { 9784, 10, -4 }, { 23431, 10, -4 }, { 43342, 10, -4 }, { 936, 10, -3 }, { 12527, 10, -4 }, { -3862, 10, -4 } }, z { { -269, 10, -4 }, { 235, 10, -4 }, { -1053, 10, -4 }, { 272, 10, -4 }, { 7515, 10, -4 }, { 8744, 10, -4 }, { -11896, 10, -4 }, { 16626, 10, -4 }, { -19297, 10, -4 }, { -12594, 10, -4 }, { 5723, 10, -4 }, { 6744, 10, -4 }, { -3062, 10, -4 }, { -5992, 10, -4 }, { 1391, 10, -4 }, { 4111, 10, -4 }, { -5866, 10, -4 }, { 661, 10, -4 }, { -12512, 10, -4 }, { -6463, 10, -4 }, { 268, 10, -3 }, { -4736, 10, -4 }, { -6063, 10, -4 }, { -2311, 10, -4 }, { 11675, 10, -4 }, { 25738, 10, -4 }, { -13896, 10, -4 }, { -16461, 10, -4 }, { 12181, 10, -4 }, { 14975, 10, -4 }, { -11174, 10, -4 }, { -9765, 10, -4 }, { -23157, 10, -4 }, { -12861, 10, -4 }, { -859, 10, -4 }, { -1552, 10, -3 }, { -184, 10, -4 }, { 73, 10, -2 }, { -2715, 10, -4 }, { 5375, 10, -4 }, { 12864, 10, -4 }, { -9372, 10, -4 }, { 7067, 10, -4 }, { -15877, 10, -4 }, { 6223, 10, -4 }, { 1971, 10, -3 }, { -18519, 10, -4 }, { -10855, 10, -4 }, { 32656, 10, -4 }, { 28335, 10, -4 }, { 26622, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421EA9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701474, 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 { 11177, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18337939101098075834", "10369192 42 17702097170342624824", "10646746 165 18341331115606672206", "10670039 82 18262252066337240244", "11132069 177 18408890624728974509", "11595378 159 18041266708347458640", "12403259 415 18342743970446710012", "12422481 6 18117537562824921418", "12507560 40 18271807904265640854", "12596602 18 17240756320063720408", "12633257 1 17530965825608509274", "12670546 56 18410572855854971511", "13140716 1 18047191035795439891", "13224815 77 18411420583646310231", "13675066 3 18343023289471202894", "13692114 37 17031036335312313357", "13965767 371 17681548139099637348", "14081887 123 18409162186531120045", "14178342 30 18187639159588211806", "15196674 1 18411989026947318799", "15536298 74 18342182137258742742", "15961568 22 18335423529867929556", "17349148 13 17240769483800436883", "17980427 23 18195235853218619020", "1813 80 16226042250653264230", "18186145 218 18270689640562802079", "21033648 29 18342450401111307784", "21452121 103 18131627873107289570", "21792934 111 18336551534904189961", "22149856 69 18197522743437592619", "23402539 116 18339069518846289855", "23557571 272 18342188760003120877", "23559900 14 18271814471619101526", "2838139 119 16056303025870580320", "3117164 225 18045760314129387082", "350125 39 18337404729387322445", "445580 44 17312812758644675933", "495365 180 17632293472083222758", "5104073 3 18340493270413899395", "633830 44 17703228386838120535", "653340 110 18265332807276009837", "7064713 232 18338807723494417565", "7808743 9 18197212766778070352", "9862522 239 18337090298905152932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 1109, 10, -2 }, { 305, 10, -2 }, { 145, 10, -2 }, { 216, 10, -2 }, { 58, 10, -2 }, { 42, 10, -2 }, { 252, 10, -2 }, { 507, 10, -2 }, { -132, 10, -2 }, { -62, 10, -2 }, { 175, 10, -2 }, { 53, 10, -2 }, { 145, 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 { 956952, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2622, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 131, 86, 132, 119, 44, 46, 9, 115, 96, 34, 101, 130, 54, 84, 29, 112, 88, 114, 103, 122, 49, 68, 56, 42, 74, 111, 97, 93, 35, 109, 24, 117, 22, 87, 25, 71, 75, 83, 110, 120, 66, 64, 38, 79, 36, 126, 32, 105, 107, 76, 40, 73, 90, 89, 18, 123, 118, 26, 133, 45, 70, 128, 39, 50, 95, 48, 94, 104, 77, 8, 17, 62, 47, 55, 28, 91, 121, 106, 127, 41, 102, 98, 60, 11, 51, 124, 21, 72, 113, 19, 100, 4, 125, 99, 82, 81, 43, 85, 27, 30, 80, 52, 92, 37, 15, 129, 23, 12, 31, 134, 63, 10, 14, 108, 57, 20, 53, 116, 61, 59, 6, 7, 33, 13, 69, 67, 16, 78, 65, 5, 2, 3, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "21 0.28", "22 0.28", "23 0.56", "24 0.28", "25 0.57", "26 0.06", "3 -0.68", "4 -0.68", "40 0.4", "41 0.37", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 74, 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 { "22", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 13 16 18 21 22 rings", "6 2 14 17 19 20 23 rings" } } }, count { heavy-atom 26, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }