PC-Compounds ::= { { id { id cid 66024 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 15, 5, 6, 12, 4, 13, 14, 7, 8, 16, 17, 18, 19, 20, 21, 9, 22, 10, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { -15807, 10, -4 }, { -29781, 10, -4 }, { -6965, 10, -4 }, { 7505, 10, -4 }, { -33502, 10, -4 }, { -38743, 10, -4 }, { 13321, 10, -4 }, { 14826, 10, -4 }, { 26729, 10, -4 }, { 28232, 10, -4 }, { 34183, 10, -4 }, { -31309, 10, -4 }, { -893, 10, -3 }, { -8354, 10, -4 }, { -13513, 10, -4 }, { -44375, 10, -4 }, { -30372, 10, -4 }, { -29256, 10, -4 }, { -36198, 10, -4 }, { -49257, 10, -4 }, { -37811, 10, -4 }, { 7606, 10, -4 }, { 10284, 10, -4 }, { 31361, 10, -4 }, { 34038, 10, -4 }, { 44621, 10, -4 } }, y { { -3074, 10, -4 }, { -2717, 10, -4 }, { 663, 10, -4 }, { 402, 10, -4 }, { 11301, 10, -4 }, { -7163, 10, -4 }, { 11867, 10, -4 }, { -11296, 10, -4 }, { 11628, 10, -4 }, { -11537, 10, -4 }, { -73, 10, -4 }, { -9776, 10, -4 }, { 10796, 10, -4 }, { -6041, 10, -4 }, { -12481, 10, -4 }, { 12165, 10, -4 }, { 18995, 10, -4 }, { 1367, 10, -3 }, { -17299, 10, -4 }, { -7237, 10, -4 }, { -468, 10, -4 }, { 21031, 10, -4 }, { -20283, 10, -4 }, { 20551, 10, -4 }, { -20649, 10, -4 }, { -262, 10, -4 } }, z { { 3167, 10, -4 }, { -1124, 10, -4 }, { -7763, 10, -4 }, { -3611, 10, -4 }, { -5871, 10, -4 }, { 10391, 10, -4 }, { 1621, 10, -4 }, { -5077, 10, -4 }, { 5463, 10, -4 }, { -1234, 10, -4 }, { 4036, 10, -4 }, { -9389, 10, -4 }, { -11431, 10, -4 }, { -16348, 10, -4 }, { 6376, 10, -4 }, { -6993, 10, -4 }, { 1281, 10, -4 }, { -15676, 10, -4 }, { 13682, 10, -4 }, { 7319, 10, -4 }, { 19017, 10, -4 }, { 28, 10, -2 }, { -9155, 10, -4 }, { 9572, 10, -4 }, { -2339, 10, -4 }, { 703, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000101E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 171264, 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 { 20297, 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 { "10219947 1 18060416898184086110", "10608611 8 18409724058590233413", "10980938 120 18202278126162050772", "124424 183 18335692798204056565", "12932764 1 18272091621199345423", "13296908 3 18333732407694950847", "14144814 61 18060139825427462993", "14252887 29 18272654511377067978", "14325111 11 18412260649036911309", "15219456 202 18409726253159973805", "15653759 3 18187367618950075537", "15775835 57 17418093264535527912", "17844478 74 18334574633412157253", "18186145 218 17846503633729273807", "20201158 50 18410290281139610795", "20279233 1 18333730208851140839", "20281407 28 17821731598058570198", "20645477 70 18200022941809070535", "20715346 28 18335420166702022109", "20871998 22 17772477785704231270", "22485316 2 17167857556379774275", "3248919 1 17748545961252101871", "57812782 119 18334573551401885507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 7, 10, 0 }, { 129, 10, -2 }, { 89, 10, -2 }, { 416, 10, -2 }, { 12, 10, -2 }, { -5, 10, -2 }, { -26, 10, -2 }, { -143, 10, -2 }, { -42, 10, -2 }, { 0, 10, 0 }, { 38, 10, -2 }, { -3, 10, -2 }, { 78, 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 { 441449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1325, 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, 4, 6, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.9", "10 -0.15", "11 -0.15", "15 0.36", "2 0.27", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.41", "4 -0.14", "7 -0.15", "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 { 3, 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 cation", "1 1 donor", "3 2 5 6 hydrophobe", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 } } }