PC-Compounds ::= { { id { id cid 25164 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 14, 3, 23, 14, 22, 5, 6, 10, 8, 11, 7, 15, 9, 14, 9, 16, 17, 12, 18, 13, 19, 13, 20, 21 }, order { double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -28835, 10, -4 }, { -48267, 10, -4 }, { -34804, 10, -4 }, { 12038, 10, -4 }, { 15445, 10, -4 }, { -1498, 10, -4 }, { -11535, 10, -4 }, { 5212, 10, -4 }, { -8184, 10, -4 }, { 22269, 10, -4 }, { 28981, 10, -4 }, { 35666, 10, -4 }, { 39015, 10, -4 }, { -25502, 10, -4 }, { -4142, 10, -4 }, { 7604, 10, -4 }, { -15707, 10, -4 }, { 19886, 10, -4 }, { 31832, 10, -4 }, { 43482, 10, -4 }, { 49446, 10, -4 }, { -32808, 10, -4 }, { -50953, 10, -4 } }, y { { -15031, 10, -4 }, { 1491, 10, -4 }, { 5406, 10, -4 }, { -5656, 10, -4 }, { 8046, 10, -4 }, { -9396, 10, -4 }, { 236, 10, -4 }, { 17606, 10, -4 }, { 1371, 10, -3 }, { -15218, 10, -4 }, { 11785, 10, -4 }, { -11325, 10, -4 }, { 215, 10, -3 }, { -3804, 10, -4 }, { -1993, 10, -3 }, { 28191, 10, -4 }, { 21473, 10, -4 }, { -25807, 10, -4 }, { 2226, 10, -3 }, { -18819, 10, -4 }, { 5174, 10, -4 }, { 14188, 10, -4 }, { 5252, 10, -4 } }, z { { -5186, 10, -4 }, { 3349, 10, -4 }, { 3645, 10, -4 }, { 395, 10, -4 }, { -564, 10, -4 }, { 249, 10, -4 }, { -824, 10, -4 }, { -164, 10, -3 }, { -1766, 10, -4 }, { 1467, 10, -4 }, { -418, 10, -4 }, { 1598, 10, -4 }, { 659, 10, -4 }, { -966, 10, -4 }, { 103, 10, -3 }, { -2438, 10, -4 }, { -284, 10, -3 }, { 2213, 10, -4 }, { -1142, 10, -4 }, { 2434, 10, -4 }, { 762, 10, -4 }, { 8295, 10, -4 }, { -5205, 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 "0000624C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 424093, 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 { 20324, 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 { "10130415 120 18408038507148386120", "10219947 1 18411421704332055142", "10967382 1 18410011018255751846", "11132069 177 18412819188095836434", "11471102 20 18408881841104116276", "11769659 78 18410567379797847934", "11806522 49 18266734877837503223", "12032990 46 18335987493127007942", "12251169 10 18342740706503439659", "13675066 3 18260551134443626617", "13760787 5 18187643626269771382", "14115302 16 17458641015705977614", "14144814 61 18412544314304557115", "14251717 144 18410006667306220558", "14252887 29 18343312439464904530", "14325111 11 18411135870069105564", "15196674 1 18410574023896035478", "15375462 189 18261106353033987187", "15442244 35 18268149764433993992", "15501101 241 18335416893942581068", "15536298 74 18343301483340650168", "16945 1 18336260223792981548", "17844478 74 17822009791759453261", "18186145 218 17749102305287540702", "193761 8 17761490288165151774", "19422 9 18342176704035299503", "200 152 18273204309755201919", "20201158 50 18333449846086395562", "20645477 70 18410289181739123351", "20871998 22 18269840805107555990", "21267235 1 18410583859329075226", "21501925 9 18335972096012058946", "23402539 116 18412535522912807630", "23402655 69 18410290293992929413", "23463225 33 18410011026856054164", "2748010 2 18265042536337496372", "449060 62 18411703209864270696", "5104073 3 18410572924347368459", "528886 8 18411132558744298522", "53655031 270 18412265016923874752", "53812653 166 18342734165326588688", "581208 293 18409725201336019864", "7364860 26 18340768260148390760", "8809292 202 18186525422749540707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 704, 10, -2 }, { 165, 10, -2 }, { 63, 10, -2 }, { 439, 10, -2 }, { 12, 10, -2 }, { 1, 10, -2 }, { -94, 10, -2 }, { -64, 10, -2 }, { -54, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { -25, 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 { 593236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1479, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.54", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.44", "20 0.15", "21 0.15", "22 0.37", "23 0.4", "3 -0.39", "6 -0.15", "7 0.09", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 1 acceptor", "1 3 donor", "6 4 5 10 11 12 13 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 3 } } }