PC-Compounds ::= { { id { id cid 65434953 }, 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 }, element { f, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 17, 16, 21, 15, 9, 15, 30, 6, 31, 32, 7, 11, 22, 8, 10, 9, 23, 12, 13, 24, 25, 26, 27, 13, 28, 29, 15, 16, 17, 18, 19, 20, 33, 20, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 11, below 22, 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 }, conformers { { x { { -29302, 10, -4 }, { -18733, 10, -4 }, { -10876, 10, -4 }, { 45, 10, -3 }, { 4806, 10, -3 }, { 48246, 10, -4 }, { 37507, 10, -4 }, { 24107, 10, -4 }, { 14061, 10, -4 }, { 40862, 10, -4 }, { 47518, 10, -4 }, { 17416, 10, -4 }, { 30815, 10, -4 }, { -23729, 10, -4 }, { -10948, 10, -4 }, { -27203, 10, -4 }, { -32535, 10, -4 }, { -39484, 10, -4 }, { -44815, 10, -4 }, { -48288, 10, -4 }, { -23129, 10, -4 }, { 58053, 10, -4 }, { 2141, 10, -3 }, { 5125, 10, -3 }, { 47701, 10, -4 }, { 56074, 10, -4 }, { 38395, 10, -4 }, { 10226, 10, -4 }, { 3344, 10, -3 }, { -108, 10, -3 }, { 49909, 10, -4 }, { 55669, 10, -4 }, { -42871, 10, -4 }, { -51667, 10, -4 }, { -57852, 10, -4 }, { -15177, 10, -4 }, { -32078, 10, -4 }, { -24445, 10, -4 } }, y { { 23304, 10, -4 }, { -17506, 10, -4 }, { 19006, 10, -4 }, { 2052, 10, -4 }, { -8725, 10, -4 }, { -8567, 10, -4 }, { 31, 10, -4 }, { -296, 10, -3 }, { 5083, 10, -4 }, { 11065, 10, -4 }, { -23123, 10, -4 }, { 16117, 10, -4 }, { 19106, 10, -4 }, { 3145, 10, -4 }, { 8858, 10, -4 }, { -9845, 10, -4 }, { 10811, 10, -4 }, { -15171, 10, -4 }, { 5485, 10, -4 }, { -7506, 10, -4 }, { -30661, 10, -4 }, { -466, 10, -3 }, { -11523, 10, -4 }, { 13536, 10, -4 }, { -23481, 10, -4 }, { -28917, 10, -4 }, { -28196, 10, -4 }, { 22806, 10, -4 }, { 27695, 10, -4 }, { -6165, 10, -4 }, { 673, 10, -4 }, { -14574, 10, -4 }, { -25167, 10, -4 }, { 11453, 10, -4 }, { -11642, 10, -4 }, { -35305, 10, -4 }, { -30464, 10, -4 }, { -36857, 10, -4 } }, z { { 11406, 10, -4 }, { -11011, 10, -4 }, { -11019, 10, -4 }, { 593, 10, -4 }, { 21515, 10, -4 }, { 677, 10, -3 }, { 1015, 10, -4 }, { 3478, 10, -4 }, { -1904, 10, -4 }, { -6833, 10, -4 }, { 181, 10, -3 }, { -9752, 10, -4 }, { -12218, 10, -4 }, { 133, 10, -4 }, { -3883, 10, -4 }, { -3575, 10, -4 }, { 7767, 10, -4 }, { 353, 10, -4 }, { 11695, 10, -4 }, { 7989, 10, -4 }, { -14329, 10, -4 }, { 3764, 10, -4 }, { 9617, 10, -4 }, { -8851, 10, -4 }, { -9143, 10, -4 }, { 5465, 10, -4 }, { 5147, 10, -4 }, { -14261, 10, -4 }, { -18328, 10, -4 }, { 6407, 10, -4 }, { 2501, 10, -3 }, { 24955, 10, -4 }, { -2138, 10, -4 }, { 17642, 10, -4 }, { 11056, 10, -4 }, { -20255, 10, -4 }, { -20643, 10, -4 }, { -5393, 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 "03E675490000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67926, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "10616163 171 18198913684673834887", "11578080 2 18191841600404826389", "12107183 9 18049168761051476784", "12236239 1 18334863844299993305", "12553582 1 17968369057857114722", "12633257 1 17632027441449816297", "13167823 11 18408606967740033394", "13533116 47 18261117421396590169", "13551218 46 18410578353423919747", "13583140 156 17203030920973699090", "13675066 3 17632577106995667620", "14420673 8 18053392002652505390", "14739800 52 17916020347102279152", "14849402 71 18266739281097672184", "15238133 3 17631744785025244864", "15250474 111 18341044237403601558", "15375358 24 15482672377071829026", "15537594 2 18261683665716528086", "17780758 139 18270953532402131328", "17818456 19 18271250391762175256", "1813 80 17676214541627036854", "19050596 39 18411983580638760488", "19377110 9 18336540638139896568", "19422 9 18335989734904874605", "200 152 17748543753507315505", "20281475 54 18339077193725760510", "20554085 129 17631446753730148217", "20645477 70 17095238146834758744", "21065198 48 18409175419299056705", "22646028 1 18408323297866326816", "23175994 123 16226052227830566613", "23366157 5 17909265033481369617", "23503953 91 18343862221238208112", "23559900 14 17489316299842904184", "23596394 208 14707197804323012176", "23598288 3 18335415747217961837", "2838139 119 12749307284581855483", "312423 11 18113911446069051060", "351380 3 18186519878590261746", "5104073 3 18335706052294180913", "5281201 14 16443061716490944166", "559249 180 18335134237833792771", "573450 72 18342740727883402161", "5924683 9 17417234546302817191", "602551 16 17845937436960080806", "633830 44 16877941641961943020", "7064713 232 18202285779514353299", "7970288 3 17821722806582984306", "9981440 41 17326895578520125392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4032, 10, -1 }, { 1144, 10, -2 }, { 255, 10, -2 }, { 134, 10, -2 }, { 406, 10, -2 }, { 94, 10, -2 }, { -2, 10, -1 }, { 362, 10, -2 }, { -402, 10, -2 }, { -18, 10, -2 }, { 86, 10, -2 }, { 31, 10, -2 }, { 18, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 860217, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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 { 10, 39, 26, 23, 14, 29, 20, 32, 33, 37, 25, 19, 9, 21, 40, 31, 36, 18, 24, 5, 22, 43, 17, 6, 45, 28, 13, 42, 7, 35, 34, 30, 11, 2, 38, 12, 8, 44, 15, 4, 41, 1, 16, 27, 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 { "30", "1 -0.19", "10 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 0.08", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.36", "32 0.36", "33 0.15", "34 0.15", "35 0.15", "4 -0.55", "5 -0.99", "6 0.41", "7 -0.14", "8 -0.15", "9 0.12" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 16 17 18 19 20 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }