PC-Compound ::= { id { id cid 228927 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 3, 6, 5, 6, 4, 8, 9, 5, 18, 19, 10, 20, 7, 21, 11, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 12, 33, 34, 13, 14, 15, 35, 16, 36, 17, 37, 17, 38, 39 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 4, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 2, bottom 7, below 21, parity any, 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 }, conformers { { x { { -15541, 10, -4 }, { -19288, 10, -4 }, { -29432, 10, -4 }, { -38053, 10, -4 }, { -33218, 10, -4 }, { -11736, 10, -4 }, { 2845, 10, -4 }, { -32231, 10, -4 }, { -32287, 10, -4 }, { -40594, 10, -4 }, { 11808, 10, -4 }, { 26319, 10, -4 }, { 34194, 10, -4 }, { 3157, 10, -3 }, { 47623, 10, -4 }, { 44998, 10, -4 }, { 53023, 10, -4 }, { -37135, 10, -4 }, { -48646, 10, -4 }, { -34713, 10, -4 }, { -12694, 10, -4 }, { 3876, 10, -4 }, { 605, 10, -3 }, { -25986, 10, -4 }, { -29735, 10, -4 }, { -42734, 10, -4 }, { -30704, 10, -4 }, { -25548, 10, -4 }, { -42612, 10, -4 }, { -51362, 10, -4 }, { -38882, 10, -4 }, { -3689, 10, -3 }, { 10612, 10, -4 }, { 8824, 10, -4 }, { 30076, 10, -4 }, { 25396, 10, -4 }, { 53871, 10, -4 }, { 49204, 10, -4 }, { 63478, 10, -4 } }, y { { 8616, 10, -4 }, { -14874, 10, -4 }, { 11631, 10, -4 }, { 98, 10, -4 }, { -13496, 10, -4 }, { -4333, 10, -4 }, { -6435, 10, -4 }, { 24399, 10, -4 }, { 14499, 10, -4 }, { -24931, 10, -4 }, { 4298, 10, -4 }, { 2103, 10, -4 }, { -5697, 10, -4 }, { 7914, 10, -4 }, { -7729, 10, -4 }, { 588, 10, -3 }, { -1943, 10, -4 }, { 56, 10, -4 }, { 162, 10, -3 }, { -14378, 10, -4 }, { -4873, 10, -4 }, { -6222, 10, -4 }, { -16457, 10, -4 }, { 32683, 10, -4 }, { 22989, 10, -4 }, { 2741, 10, -3 }, { 5732, 10, -4 }, { 22273, 10, -4 }, { 17839, 10, -4 }, { -24391, 10, -4 }, { -2483, 10, -3 }, { -34568, 10, -4 }, { 4366, 10, -4 }, { 14306, 10, -4 }, { -10265, 10, -4 }, { 14006, 10, -4 }, { -13824, 10, -4 }, { 1038, 10, -3 }, { -3529, 10, -4 } }, z { { -1197, 10, -4 }, { -2479, 10, -4 }, { 771, 10, -4 }, { -4708, 10, -4 }, { 404, 10, -4 }, { 3504, 10, -4 }, { -251, 10, -4 }, { -726, 10, -3 }, { 15583, 10, -4 }, { -6419, 10, -4 }, { 5938, 10, -4 }, { 2503, 10, -4 }, { 10842, 10, -4 }, { -8947, 10, -4 }, { 7662, 10, -4 }, { -12126, 10, -4 }, { -3821, 10, -4 }, { -15659, 10, -4 }, { -2327, 10, -4 }, { 11229, 10, -4 }, { 14416, 10, -4 }, { -11185, 10, -4 }, { 2875, 10, -4 }, { -3718, 10, -4 }, { -1784, 10, -3 }, { -6545, 10, -4 }, { 21926, 10, -4 }, { 19364, 10, -4 }, { 17065, 10, -4 }, { -4552, 10, -4 }, { -1724, 10, -3 }, { -2756, 10, -4 }, { 1685, 10, -3 }, { 2569, 10, -4 }, { 19796, 10, -4 }, { -15488, 10, -4 }, { 14125, 10, -4 }, { -21071, 10, -4 }, { -6298, 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 "00037E3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 422441, 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 { 25407, 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 { "10680689 15 18335707134625549145", "10912923 1 18260829306737919960", "11045515 52 17531802584533487461", "11315181 36 18342457054236922440", "11796584 16 17988087669599438582", "12107183 9 17683511841355043698", "12236239 1 17967813846827813295", "12346177 29 18131342016477576767", "12390115 104 17986966141964152017", "12670546 56 18260263075329387540", "12916754 54 18272089460820401857", "13167823 11 18260828198452124402", "13583140 156 17917132945315186806", "13675066 3 16773795909358449202", "13760787 5 17095523985550937482", "15239154 128 18186804677702899828", "15788980 27 18113901533452992504", "16752209 62 18339347647785241355", "17834072 33 18259703428179404118", "17844677 252 17989491848599659488", "18186145 218 18202562873861961688", "19026448 5 18113898260619399618", "19422 9 18187363238072884146", "1986462 14 18272934929153149991", "200 152 17822006540616909491", "20279233 1 16917349229881207590", "20281475 54 18334006177722080074", "20300324 65 18410293648599621263", "20325693 3 18412269428071377189", "20645477 56 18341334392756714729", "20645477 70 15123514649491851980", "21065201 7 18272083890411459706", "21426921 1 18411134740951623197", "22224240 67 8213598756953661279", "22646028 1 18334010605722449402", "2297311 6 18202010961958530079", "2306618 200 18343022173254498897", "23175994 123 16774079591747916417", "23402539 116 18335696148157130894", "23402655 69 18040436560421413772", "23557571 272 17917161545481364093", "23559900 14 18270387412415133945", "312423 11 18265062490417917220", "3268164 11 18272362092527892117", "4214541 1 18411698777146706944", "474 4 16951979568664566172", "5104073 3 18410572894804739384", "543368 44 17969515960017001988", "559249 180 18336539409578919594", "573450 72 18336256877802494146", "58051976 100 18341891909096341799", "59755656 215 18060142029083907007", "6049 1 17774434000950854089", "633830 44 17022906696833536584", "77779 3 18333732416522210254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 1146, 10, -2 }, { 196, 10, -2 }, { 111, 10, -2 }, { 899, 10, -2 }, { 11, 10, -2 }, { -15, 10, -2 }, { 104, 10, -2 }, { 125, 10, -2 }, { -354, 10, -2 }, { 34, 10, -2 }, { 28, 10, -2 }, { -25, 10, -2 }, { -111, 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 { 693726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 65, 26, 38, 67, 19, 70, 43, 29, 72, 27, 68, 24, 71, 33, 59, 28, 52, 62, 40, 49, 41, 51, 21, 66, 22, 23, 56, 64, 48, 32, 7, 58, 36, 15, 46, 57, 20, 60, 55, 2, 61, 50, 47, 3, 63, 13, 30, 54, 44, 37, 35, 10, 11, 17, 14, 42, 34, 5, 39, 25, 45, 4, 6, 8, 53, 9, 18, 12, 16, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.56", "11 0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.56", "3 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "5 0.28", "6 0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "3 3 8 9 hydrophobe", "6 1 2 3 4 5 6 rings", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }