PC-Compounds ::= { { id { id cid 52012102 }, 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, 33, 34, 35 }, element { f, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 5, 9, 16, 7, 12, 26, 10, 7, 8, 22, 23, 24, 25, 13, 14, 11, 15, 11, 12, 27, 19, 28, 20, 29, 17, 30, 18, 31, 18, 32, 33, 21, 34, 21, 35 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 45163, 10, -4 }, { -5975, 10, -4 }, { -28052, 10, -4 }, { 5712, 10, -4 }, { -16066, 10, -4 }, { 27847, 10, -4 }, { 17782, 10, -4 }, { 32484, 10, -4 }, { -36195, 10, -4 }, { -16824, 10, -4 }, { -29068, 10, -4 }, { -5677, 10, -4 }, { 25564, 10, -4 }, { 43685, 10, -4 }, { -49155, 10, -4 }, { -32342, 10, -4 }, { -5318, 10, -3 }, { -4457, 10, -3 }, { 29847, 10, -4 }, { 4797, 10, -3 }, { 4105, 10, -3 }, { 3653, 10, -3 }, { 23486, 10, -4 }, { 15123, 10, -4 }, { 22068, 10, -4 }, { 5527, 10, -4 }, { -3234, 10, -3 }, { 16833, 10, -4 }, { 49146, 10, -4 }, { -55679, 10, -4 }, { -2545, 10, -3 }, { -63014, 10, -4 }, { -48208, 10, -4 }, { 24462, 10, -4 }, { 56688, 10, -4 } }, y { { -32556, 10, -4 }, { 31222, 10, -4 }, { -642, 10, -3 }, { 16314, 10, -4 }, { -422, 10, -4 }, { 21098, 10, -4 }, { 24184, 10, -4 }, { 6738, 10, -4 }, { 1706, 10, -4 }, { 11238, 10, -4 }, { 13127, 10, -4 }, { 20276, 10, -4 }, { -2875, 10, -4 }, { 3076, 10, -4 }, { -3075, 10, -4 }, { -18936, 10, -4 }, { -15126, 10, -4 }, { -23411, 10, -4 }, { -16148, 10, -4 }, { -10198, 10, -4 }, { -1981, 10, -3 }, { 27726, 10, -4 }, { 23406, 10, -4 }, { 34804, 10, -4 }, { 22063, 10, -4 }, { 7311, 10, -4 }, { 2157, 10, -3 }, { -159, 10, -4 }, { 1047, 10, -3 }, { 3021, 10, -4 }, { -24629, 10, -4 }, { -18964, 10, -4 }, { -33045, 10, -4 }, { -23634, 10, -4 }, { -13055, 10, -4 } }, z { { 1814, 10, -4 }, { 5644, 10, -4 }, { -416, 10, -3 }, { -7729, 10, -4 }, { -651, 10, -3 }, { 2196, 10, -4 }, { -8861, 10, -4 }, { 2094, 10, -4 }, { 3801, 10, -4 }, { -78, 10, -4 }, { 6504, 10, -4 }, { -454, 10, -4 }, { 9461, 10, -4 }, { -5368, 10, -4 }, { 7227, 10, -4 }, { -8722, 10, -4 }, { 2785, 10, -4 }, { -5464, 10, -4 }, { 937, 10, -3 }, { -5459, 10, -4 }, { 191, 10, -3 }, { 116, 10, -3 }, { 12003, 10, -4 }, { -8553, 10, -4 }, { -18718, 10, -4 }, { -12439, 10, -4 }, { 12406, 10, -4 }, { 15335, 10, -4 }, { -11166, 10, -4 }, { 13385, 10, -4 }, { -14838, 10, -4 }, { 5276, 10, -4 }, { -8821, 10, -4 }, { 15106, 10, -4 }, { -11271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0319A44600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 389704, 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 { 30557, 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 { "12107183 9 18269565940238832921", "12410352 35 18341612663444904775", "12553582 1 18409439289288794866", "12596602 18 17417536937474347152", "12633257 1 15913320325268508719", "12839892 36 17417818395893979943", "13103583 49 17988375788215017737", "13167823 11 18340208591465158845", "13533116 47 18268431403120491873", "13551218 46 18412267268177938099", "1420 369 18411419535500177707", "14251740 57 18342738571699387438", "14251764 30 18128829547269003030", "14341114 176 18343025488415349974", "14420673 8 18198070170308404847", "14576447 43 18407763625642709444", "14767858 380 18114762503182796356", "14863182 85 18192147316645921044", "15352361 1 18410011026766506730", "15537594 2 18337966652479517379", "17492 89 18410291402142152738", "17818456 19 18342185414788807721", "1813 80 17894632564786361197", "20291156 8 18410290302762276744", "20645477 70 17896036714160056637", "21250096 35 18341047501588749937", "22620623 9 17168409468578826365", "22950370 63 18411422816950254483", "23379529 103 17909554961312265606", "23503958 8 18201438030379793952", "235170 7 15864067663295446206", "23559900 14 18411691106456942425", "314194 84 18267588090470955451", "3421961 26 18411416241556063680", "345986 75 18412820266227788329", "351380 3 18409169921698505411", "4283 87 18336819879037352250", "44062 13 18115017490320946501", "46194498 28 17096084834864594197", "463206 1 18265053715810515027", "5104073 3 18201719526900114560", "556388 4 18408318908589098378", "56633871 153 18197784301864876563", "6823239 73 17702686353739441374", "7970288 3 18409728443683673530", "88748 71 18408042896557652131", "960060 61 17821731658267286020", "9709674 26 18188212103740705081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40408, 10, -2 }, { 1206, 10, -2 }, { 33, 10, -1 }, { 93, 10, -2 }, { 307, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { 906, 10, -2 }, { 33, 10, -2 }, { -175, 10, -2 }, { -8, 10, -2 }, { -1, 10, -2 }, { 3, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 877117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 17, 14, 2, 16, 13, 4, 18, 5, 12, 6, 7, 11, 3, 20, 15, 22, 10, 8, 19, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.19", "10 0.2", "11 -0.15", "12 0.72", "13 -0.15", "14 -0.15", "15 -0.11", "16 -0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.73", "5 -0.71", "6 0.14", "7 0.3", "8 -0.14", "9 -0.2" } }, { 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 { 5, 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 { "6", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 3 5 9 10 11 rings", "6 3 9 15 16 17 18 rings", "6 8 13 14 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }