PC-Compound ::= { id { id cid 758867 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 18, 18, 19, 19, 20 }, aid2 { 16, 34, 14, 17, 6, 14, 26, 9, 10, 16, 7, 8, 21, 8, 22, 23, 24, 25, 12, 15, 11, 27, 28, 12, 29, 30, 18, 14, 16, 17, 17, 19, 20, 31, 20, 32, 33 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -9879, 10, -4 }, { -25798, 10, -4 }, { -253, 10, -3 }, { -29022, 10, -4 }, { 11574, 10, -4 }, { -43387, 10, -4 }, { -52276, 10, -4 }, { -51501, 10, -4 }, { 20203, 10, -4 }, { 19684, 10, -4 }, { 3437, 10, -3 }, { 33364, 10, -4 }, { -7142, 10, -4 }, { -21523, 10, -4 }, { 16151, 10, -4 }, { -1852, 10, -4 }, { 1793, 10, -4 }, { 43011, 10, -4 }, { 25679, 10, -4 }, { 39079, 10, -4 }, { -46523, 10, -4 }, { -47773, 10, -4 }, { -61297, 10, -4 }, { -60011, 10, -4 }, { -46493, 10, -4 }, { -24414, 10, -4 }, { 19177, 10, -4 }, { 16036, 10, -4 }, { 41014, 10, -4 }, { 37849, 10, -4 }, { 53368, 10, -4 }, { 22974, 10, -4 }, { 46519, 10, -4 }, { -19084, 10, -4 } }, y { { 22328, 10, -4 }, { -3666, 10, -4 }, { -24782, 10, -4 }, { -3452, 10, -4 }, { 13181, 10, -4 }, { -5045, 10, -4 }, { 6794, 10, -4 }, { -335, 10, -4 }, { 2309, 10, -4 }, { 25237, 10, -4 }, { 20778, 10, -4 }, { 5902, 10, -4 }, { -1277, 10, -4 }, { -2907, 10, -4 }, { -10877, 10, -4 }, { 11154, 10, -4 }, { -13351, 10, -4 }, { -3829, 10, -4 }, { -20875, 10, -4 }, { -17287, 10, -4 }, { -14319, 10, -4 }, { 16622, 10, -4 }, { 5586, 10, -4 }, { -6325, 10, -4 }, { 4729, 10, -4 }, { -2795, 10, -4 }, { 31318, 10, -4 }, { 31369, 10, -4 }, { 24381, 10, -4 }, { 24461, 10, -4 }, { -1207, 10, -4 }, { -31381, 10, -4 }, { -25097, 10, -4 }, { 19702, 10, -4 } }, z { { 4954, 10, -4 }, { 18469, 10, -4 }, { 3493, 10, -4 }, { -4618, 10, -4 }, { 1048, 10, -4 }, { -4621, 10, -4 }, { -3003, 10, -4 }, { -16185, 10, -4 }, { -554, 10, -4 }, { -375, 10, -4 }, { -3035, 10, -4 }, { -292, 10, -3 }, { 4392, 10, -4 }, { 698, 10, -3 }, { 134, 10, -4 }, { 3472, 10, -4 }, { 2733, 10, -4 }, { -47, 10, -2 }, { -1625, 10, -4 }, { -4038, 10, -4 }, { 57, 10, -4 }, { -2329, 10, -4 }, { 2867, 10, -4 }, { -19183, 10, -4 }, { -24345, 10, -4 }, { -13662, 10, -4 }, { 8734, 10, -4 }, { -8701, 10, -4 }, { 488, 10, -3 }, { -12736, 10, -4 }, { -6561, 10, -4 }, { -1171, 10, -4 }, { -541, 10, -3 }, { 6533, 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 "000B945300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 656002, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 45872, 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 { "10411042 1 18050286969046775894", "10693767 8 18200867362254967983", "10967382 1 18339090388387604600", "11471102 20 18410293622898356820", "11796584 16 16660364758272998754", "12011746 2 18409737253251610198", "12236239 1 17775571936015273803", "12403259 415 17967536787726316395", "12553582 1 18340506494744491858", "12730499 353 18113056022270980035", "13140716 1 18195256744028977090", "13862211 1 18339364051114690142", "13944108 23 16530292266551761317", "14251717 144 18412544310115214718", "14576447 43 18059001904271389943", "14911166 2 18409171012978862422", "15196674 1 18338236071572939343", "15475509 35 13973695996557580404", "15848700 24 18342740676697280974", "16945 1 18338811090916972128", "17357779 13 18261391118140269445", "18186145 218 17894906318012746605", "18222031 100 18271807861748919694", "200 152 18202563964799231833", "20612939 158 18410572881825079613", "20645477 70 18410857672062927007", "21029758 11 18341614798128235240", "21120745 212 16092592088579672115", "21267235 1 18341623580914485734", "21637258 2 15913054162546411398", "221357 26 18337097991909245477", "221490 88 18265899240579497651", "22289505 5 18335412431181352037", "22393880 68 18335127709816208711", "2334 1 17763474211285349488", "23402539 116 18271525282585597974", "23402655 69 18341612641785452015", "23557571 272 13901918773747783363", "23559900 14 18411699932920249056", "25 1 18261386750517075763", "25147074 1 18268443334503015792", "2748010 2 17907030813083922832", "2871803 45 18409729526051478542", "29717793 49 17775002362985022453", "3060560 45 18411133628254842214", "335352 9 18409449193974107158", "34934 24 18339637958047236626", "4072396 5 18335123307595530056", "495365 180 18200584934095482904", "543358 83 18338517422264519865", "602551 16 14979951497493209719", "633830 44 18114172064900655271", "7164475 11 18129381505646602720", "7471813 234 17917986165980008897", "8272917 22 18413111636877642279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38402, 10, -2 }, { 941, 10, -2 }, { 237, 10, -2 }, { 98, 10, -2 }, { 1006, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { 356, 10, -2 }, { -239, 10, -2 }, { -7, 10, -2 }, { 106, 10, -2 }, { -7, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 851, 10, 0 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2054, 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 "2010.05.05" }, value ivec { 2, 3, 1, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.53", "10 0.37", "11 0.14", "12 -0.14", "13 0.03", "14 0.62", "15 0.09", "16 0.18", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.37", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.58", "5 -0.57", "6 0.05", "7 -0.2", "8 -0.2", "9 0.1" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 donor", "1 13 anion", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "5 5 9 10 11 12 rings", "6 5 9 13 15 16 17 rings", "6 9 12 15 18 19 20 rings" } } }, count { heavy-atom 20, 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 7 } }