PC-Compounds ::= { { id { id cid 57274504 }, 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, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15 }, aid2 { 5, 5, 6, 6, 10, 11, 8, 9, 12, 14, 16, 17, 10, 18, 11, 13, 13, 19, 20, 15, 21, 22, 23 }, order { single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -14836, 10, -4 }, { -18685, 10, -4 }, { -32649, 10, -4 }, { -28766, 10, -4 }, { -13365, 10, -4 }, { -24811, 10, -4 }, { 16388, 10, -4 }, { 30985, 10, -4 }, { 829, 10, -3 }, { -5361, 10, -4 }, { -10916, 10, -4 }, { 10834, 10, -4 }, { -2819, 10, -4 }, { 39196, 10, -4 }, { 46515, 10, -4 }, { 34616, 10, -4 }, { 32662, 10, -4 }, { 12648, 10, -4 }, { 17032, 10, -4 }, { -7001, 10, -4 }, { 3924, 10, -3 }, { 52268, 10, -4 }, { 46887, 10, -4 } }, y { { 22836, 10, -4 }, { 21214, 10, -4 }, { -10541, 10, -4 }, { -8935, 10, -4 }, { 17036, 10, -4 }, { -9035, 10, -4 }, { -4768, 10, -4 }, { -3368, 10, -4 }, { 6574, 10, -4 }, { 5271, 10, -4 }, { -7376, 10, -4 }, { -17414, 10, -4 }, { -18718, 10, -4 }, { -1798, 10, -4 }, { 9021, 10, -4 }, { -12188, 10, -4 }, { 5067, 10, -4 }, { 16431, 10, -4 }, { -26331, 10, -4 }, { -28643, 10, -4 }, { -10106, 10, -4 }, { 9472, 10, -4 }, { 17558, 10, -4 } }, z { { -99, 10, -2 }, { 11652, 10, -4 }, { 6737, 10, -4 }, { -1481, 10, -3 }, { 1106, 10, -4 }, { -2921, 10, -4 }, { 4804, 10, -4 }, { 7522, 10, -4 }, { 42, 10, -2 }, { 165, 10, -3 }, { -294, 10, -4 }, { 2859, 10, -4 }, { 311, 10, -4 }, { -5013, 10, -4 }, { -7902, 10, -4 }, { 12957, 10, -4 }, { 14351, 10, -4 }, { 5709, 10, -4 }, { 3289, 10, -4 }, { -1187, 10, -4 }, { -12029, 10, -4 }, { -17083, 10, -4 }, { -1226, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0369F08800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45362, 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 { 4076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11206711 2 18340194237394240476", "12186901 62 18271816691895264132", "12932764 1 17703781514402049218", "13140716 1 18122899000122404938", "13380535 21 18126573322973798922", "14577589 140 12175630567874183986", "14614273 12 18262231097699894741", "16945 1 18340475751078748634", "18186145 218 17060336323512064234", "20510252 161 18343304768969624016", "21501502 16 18267580200368366234", "2334 1 17690832780504432754", "23402539 116 18340483456445139734", "23559900 14 17984712113358034190", "25610 137 18260551155549184954", "2748010 2 18197774393195917954", "353137 74 18334009510379194850", "53812653 8 18408040719315266162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27525, 10, -2 }, { 621, 10, -2 }, { 208, 10, -2 }, { 1, 10, 0 }, { 569, 10, -2 }, { 72, 10, -2 }, { -12, 10, -2 }, { 53, 10, -2 }, { -145, 10, -2 }, { -131, 10, -2 }, { 3, 10, -2 }, { -24, 10, -2 }, { 16, 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 { 572666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 11, 9, 10, 2, 6, 3, 8, 12, 7, 4 } } } } }, 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 -0.52", "10 0.13", "11 0.13", "12 -0.15", "13 -0.15", "14 -0.29", "15 -0.3", "18 0.15", "19 0.15", "2 -0.52", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.52", "4 -0.52", "5 0.91", "6 0.91", "7 -0.14", "8 0.28", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 1 anion", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 1 } } }