PC-Compounds ::= { { id { id cid 65711469 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 16, 17, 7, 7, 9, 16, 20, 16, 17, 24, 13, 9, 10, 11, 12, 13, 18, 14, 19, 17, 21, 15, 15, 22, 23 }, order { double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, 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, 24 }, conformers { { x { { 32953, 10, -4 }, { 41, 10, -1 }, { -48557, 10, -4 }, { -32749, 10, -4 }, { 1569, 10, -3 }, { 37223, 10, -4 }, { -36435, 10, -4 }, { -3369, 10, -4 }, { 10956, 10, -4 }, { -13043, 10, -4 }, { -7233, 10, -4 }, { 19073, 10, -4 }, { -26583, 10, -4 }, { -20774, 10, -4 }, { -30448, 10, -4 }, { 28892, 10, -4 }, { 33404, 10, -4 }, { -9843, 10, -4 }, { 153, 10, -4 }, { 9144, 10, -4 }, { 15645, 10, -4 }, { -2378, 10, -3 }, { -409, 10, -2 }, { 46981, 10, -4 } }, y { { -23408, 10, -4 }, { 14084, 10, -4 }, { -649, 10, -3 }, { -2014, 10, -3 }, { -895, 10, -3 }, { -4751, 10, -4 }, { -9401, 10, -4 }, { 5696, 10, -4 }, { 2505, 10, -4 }, { -3282, 10, -4 }, { 17695, 10, -4 }, { 10453, 10, -4 }, { -263, 10, -4 }, { 20714, 10, -4 }, { 11737, 10, -4 }, { -13132, 10, -4 }, { 6934, 10, -4 }, { -12575, 10, -4 }, { 24801, 10, -4 }, { -14641, 10, -4 }, { 19489, 10, -4 }, { 30051, 10, -4 }, { 14423, 10, -4 }, { -7474, 10, -4 } }, z { { -11585, 10, -4 }, { 14148, 10, -4 }, { 3791, 10, -4 }, { 10549, 10, -4 }, { -6887, 10, -4 }, { 1273, 10, -4 }, { 5206, 10, -4 }, { -2435, 10, -4 }, { -898, 10, -4 }, { 2077, 10, -4 }, { -8408, 10, -4 }, { 6239, 10, -4 }, { 619, 10, -4 }, { -9869, 10, -4 }, { -5354, 10, -4 }, { -6144, 10, -4 }, { 7677, 10, -4 }, { 675, 10, -3 }, { -12039, 10, -4 }, { -12181, 10, -4 }, { 11165, 10, -4 }, { -14533, 10, -4 }, { -6662, 10, -4 }, { 2051, 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 "03EAAD6D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 500993, 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 { 45795, 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 { "10608611 8 18340476764817799812", "11132069 177 18260547814465600641", "12032990 46 18408889516347824269", "12236239 1 15482949458360364392", "12507560 40 18343581819850587405", "12892183 10 17917440855952611907", "13296908 3 18409449150433440788", "13544592 145 18266460893257142773", "14115302 16 15719390676332852329", "14178342 30 17823406120039953016", "14252887 29 18410300241237361867", "14289901 80 17774993596492547289", "15099037 37 18188480371592889937", "15219456 202 18342451517649674236", "15653759 3 18336266751684322612", "17834074 16 18411419479549707807", "17844478 74 18412543201918843244", "1813 80 17385731317863751165", "18186145 218 18263925432275749396", "19026448 4 18340483383087784548", "19049666 15 18196368126455878212", "19107657 162 18408884027205475159", "19141452 34 18341336677985420595", "200 152 17775271769272494725", "20279233 1 18410286986862765116", "20510252 161 18410007711321143641", "20645477 70 17845642643236784820", "20693207 138 18267877098656818950", "20715346 28 18412538782560896212", "20871998 22 18335990834748772885", "21065201 7 17968936383875522416", "21079973 296 18334011713607649553", "21501925 9 18187925122631881373", "221490 88 18341897329883230550", "22854114 59 18130785702269882640", "22943178 12 18339355262872676116", "23402539 116 18115854347587079371", "23419403 2 17244673974314040045", "23557571 272 18333449824406038660", "23559900 14 18261955124961425222", "2748010 2 18339635646885502244", "31174 14 18131069333647184328", "474 4 15911326971296987424", "49207404 50 18342169012128732600", "5104073 3 18340483365960546736", "5902787 121 17605276379275073441", "6049 1 18340489954683218116", "621550 34 18342170107208353256", "7364860 26 18190470543643012516", "7615 1 15430035414044978244", "77492 1 15554435289172135628", "81228 2 18041289772591103513", "8809292 202 18265338300279893631", "9709674 26 18410569561377425431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31143, 10, -2 }, { 812, 10, -2 }, { 206, 10, -2 }, { 106, 10, -2 }, { 52, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { 228, 10, -2 }, { 167, 10, -2 }, { 24, 10, -2 }, { -33, 10, -2 }, { -53, 10, -2 }, { 0, 10, 0 }, { 221, 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 { 67567, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 4, 5, 1, 3, 6 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.13", "14 -0.15", "15 -0.15", "16 0.69", "17 0.62", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.37", "3 -0.52", "4 -0.52", "5 -0.54", "6 -0.49", "7 0.91", "8 0.03", "9 0.08" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 9 12 16 17 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 17, 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 9 } } }