PC-Compounds ::= { { id { id cid 3821171 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 17, 19, 31, 18, 19, 32, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 13, 15, 28, 15, 16, 29, 17, 30, 18 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 14, lbottom 30, right 17, rtop 6, rbottom 18, parity any, type planar } }, 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 }, conformers { { x { { 47314, 10, -4 }, { 3628, 10, -4 }, { -1106, 10, -3 }, { -56733, 10, -4 }, { 26495, 10, -4 }, { -40228, 10, -4 }, { -34077, 10, -4 }, { 40337, 10, -4 }, { 25214, 10, -4 }, { 48121, 10, -4 }, { 33791, 10, -4 }, { 162, 10, -2 }, { 16044, 10, -4 }, { -4659, 10, -4 }, { 2493, 10, -4 }, { -18633, 10, -4 }, { -26722, 10, -4 }, { -22405, 10, -4 }, { -4512, 10, -3 }, { 44883, 10, -4 }, { 40875, 10, -4 }, { 14857, 10, -4 }, { 28618, 10, -4 }, { 44362, 10, -4 }, { 58682, 10, -4 }, { 33774, 10, -4 }, { 29917, 10, -4 }, { 24519, 10, -4 }, { -1469, 10, -4 }, { -23565, 10, -4 }, { -45809, 10, -4 }, { -34579, 10, -4 } }, y { { -17708, 10, -4 }, { 5798, 10, -4 }, { -1202, 10, -3 }, { -12294, 10, -4 }, { 1167, 10, -4 }, { 4251, 10, -4 }, { -1602, 10, -3 }, { 531, 10, -3 }, { -11115, 10, -4 }, { -6418, 10, -4 }, { -22081, 10, -4 }, { 1027, 10, -3 }, { 23666, 10, -4 }, { 16465, 10, -4 }, { 27693, 10, -4 }, { 15451, 10, -4 }, { 475, 10, -3 }, { -8645, 10, -4 }, { -852, 10, -3 }, { 8541, 10, -4 }, { 13645, 10, -4 }, { -14637, 10, -4 }, { -9055, 10, -4 }, { -9203, 10, -4 }, { -3747, 10, -4 }, { -30942, 10, -4 }, { -25079, 10, -4 }, { 29916, 10, -4 }, { 37588, 10, -4 }, { 24644, 10, -4 }, { 12043, 10, -4 }, { -25717, 10, -4 } }, z { { 1462, 10, -4 }, { 2836, 10, -4 }, { -6402, 10, -4 }, { 719, 10, -4 }, { 1187, 10, -4 }, { 3214, 10, -4 }, { -4004, 10, -4 }, { -1424, 10, -4 }, { 9095, 10, -4 }, { -7255, 10, -4 }, { 2858, 10, -4 }, { 3, 10, -2 }, { -279, 10, -3 }, { 1349, 10, -4 }, { -2111, 10, -4 }, { 325, 10, -3 }, { 1236, 10, -4 }, { -3572, 10, -4 }, { 52, 10, -4 }, { 8018, 10, -4 }, { -8509, 10, -4 }, { 9637, 10, -4 }, { 19315, 10, -4 }, { -17175, 10, -4 }, { -832, 10, -3 }, { 9284, 10, -4 }, { -6954, 10, -4 }, { -5215, 10, -4 }, { -3929, 10, -4 }, { 6414, 10, -4 }, { 6495, 10, -4 }, { -6914, 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 "003A4E7300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 451114, 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 { 50835, 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 { "10062212 137 18131067173705954511", "10616163 171 18268430123083366894", "11046707 91 18341049618918021152", "11806522 49 18408324393484121784", "12403259 327 15482665805719586574", "12553582 1 18339067250966413782", "12633257 1 15626215844718285251", "12841375 25 18408882945063867460", "13533116 47 18199748210352708553", "13955234 65 18125161795005213513", "14576447 43 18335423452673834626", "14767858 380 18188507851790546132", "15196674 1 18410855434358384033", "15342816 4 18337962199241964582", "15352361 1 18410292497353363018", "15375462 189 18407761426081591784", "15442244 35 18412546522245165137", "15536298 74 18270678782954205496", "17349148 13 17775283889622477983", "17804303 29 18202282489690847393", "1813 80 17821727238957188436", "20261772 1 17988920080777913470", "20281475 54 18410295774682734088", "20291156 8 18410853248399436912", "20388580 30 18334581265084495812", "20403669 9 18342181050510730143", "20645477 70 18189049953176230809", "20871999 31 18115021909546927276", "21250096 35 18412543206213544216", "21267235 1 18411427210522586470", "21634736 98 18409169935179305004", "221490 88 18189905403118470403", "2255824 54 18190744343555239484", "22646028 28 18411700988880739098", "22950370 63 18410016511397480754", "23463225 33 18412545435660364421", "235170 7 15864072048488736466", "23559900 14 18340759438027141209", "2871803 45 18260264136080801586", "3004659 81 18186519878474041582", "314173 41 18410016571627197822", "335352 9 18411700951091528397", "3421961 26 18411979208425577672", "351380 3 18413671313781387599", "4416823 128 18410572877139760940", "46194498 28 17313383499668402221", "465052 167 18340775935275924527", "4921388 177 16009043816599923067", "5104073 3 18343019973614026344", "7364860 26 18198058277776129264", "7970288 3 18409444756762051242", "83771 10 18410011026798298136", "8863177 126 17897178029385228339", "9709674 26 18190743239906588275", "9981440 41 17186713360637526961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35259, 10, -2 }, { 1021, 10, -2 }, { 26, 10, -1 }, { 72, 10, -2 }, { 304, 10, -2 }, { 87, 10, -2 }, { -1, 10, -2 }, { -703, 10, -2 }, { 43, 10, -2 }, { -92, 10, -2 }, { 5, 10, -2 }, { -22, 10, -2 }, { -8, 10, -2 }, { -53, 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 { 763766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1934, 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 { 2, 16, 13, 14, 12, 7, 5, 8, 10, 1, 11, 6, 3, 4, 9, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "10 0.28", "11 0.28", "12 0.22", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.11", "17 0.12", "18 0.62", "19 0.69", "2 -0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.37", "4 -0.57", "5 -0.82", "6 -0.54", "7 -0.49", "8 0.37", "9 0.37" } }, { 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 { 36, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 2 12 13 14 15 rings", "5 6 7 17 18 19 rings", "6 1 5 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }