PC-Compounds ::= { { id { id cid 58988104 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 7, 10, 11, 14, 13, 8, 13, 29, 43, 44, 12, 15, 11, 13, 18, 12, 16, 20, 28, 17, 30, 31, 19, 32, 19, 33, 23, 24, 21, 34, 35, 22, 36, 22, 37, 38, 25, 39, 26, 40, 27, 41, 27, 42, 45 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 43433, 10, -4 }, { -20049, 10, -4 }, { -18929, 10, -4 }, { 54936, 10, -4 }, { 38313, 10, -4 }, { -6716, 10, -4 }, { 46656, 10, -4 }, { 6697, 10, -4 }, { -30884, 10, -4 }, { 30351, 10, -4 }, { -31282, 10, -4 }, { 17145, 10, -4 }, { -18455, 10, -4 }, { -20361, 10, -4 }, { 9455, 10, -4 }, { 3311, 10, -3 }, { -643, 10, -3 }, { -42496, 10, -4 }, { 22662, 10, -4 }, { -43292, 10, -4 }, { -54506, 10, -4 }, { -54905, 10, -4 }, { -1657, 10, -4 }, { 1746, 10, -4 }, { 11294, 10, -4 }, { 14695, 10, -4 }, { 19469, 10, -4 }, { 14905, 10, -4 }, { -7663, 10, -4 }, { -26911, 10, -4 }, { -24387, 10, -4 }, { 1925, 10, -4 }, { 43321, 10, -4 }, { -42404, 10, -4 }, { 24824, 10, -4 }, { -43747, 10, -4 }, { -63545, 10, -4 }, { -64251, 10, -4 }, { -7919, 10, -4 }, { -1849, 10, -4 }, { 15019, 10, -4 }, { 21071, 10, -4 }, { 43969, 10, -4 }, { 55386, 10, -4 }, { 2956, 10, -3 } }, y { { -6226, 10, -4 }, { 9668, 10, -4 }, { -23516, 10, -4 }, { -15071, 10, -4 }, { -2815, 10, -4 }, { -11647, 10, -4 }, { 8222, 10, -4 }, { -14913, 10, -4 }, { -10595, 10, -4 }, { -12847, 10, -4 }, { 2002, 10, -4 }, { -9625, 10, -4 }, { -15909, 10, -4 }, { 22398, 10, -4 }, { -23423, 10, -4 }, { -21356, 10, -4 }, { 26144, 10, -4 }, { -18275, 10, -4 }, { -26645, 10, -4 }, { 6919, 10, -4 }, { -13357, 10, -4 }, { -761, 10, -4 }, { 2247, 10, -3 }, { 33303, 10, -4 }, { 25954, 10, -4 }, { 36788, 10, -4 }, { 33114, 10, -4 }, { -2933, 10, -4 }, { -5535, 10, -4 }, { 22261, 10, -4 }, { 29857, 10, -4 }, { -27899, 10, -4 }, { -23947, 10, -4 }, { -28139, 10, -4 }, { -33256, 10, -4 }, { 16675, 10, -4 }, { -19343, 10, -4 }, { 3056, 10, -4 }, { 16852, 10, -4 }, { 36198, 10, -4 }, { 23071, 10, -4 }, { 42344, 10, -4 }, { 1709, 10, -3 }, { 8739, 10, -4 }, { 35809, 10, -4 } }, z { { -1201, 10, -3 }, { -721, 10, -3 }, { 14889, 10, -4 }, { -10784, 10, -4 }, { -25208, 10, -4 }, { -1253, 10, -4 }, { -3476, 10, -4 }, { 1923, 10, -4 }, { -318, 10, -4 }, { -2532, 10, -4 }, { -6295, 10, -4 }, { -5656, 10, -4 }, { 5099, 10, -4 }, { -791, 10, -4 }, { 12626, 10, -4 }, { 8169, 10, -4 }, { 334, 10, -3 }, { 544, 10, -4 }, { 15748, 10, -4 }, { -11409, 10, -4 }, { -4571, 10, -4 }, { -10547, 10, -4 }, { 1592, 10, -3 }, { -5404, 10, -4 }, { 19758, 10, -4 }, { -1568, 10, -4 }, { 11015, 10, -4 }, { -13927, 10, -4 }, { -9329, 10, -4 }, { 8028, 10, -4 }, { -7752, 10, -4 }, { 18953, 10, -4 }, { 10824, 10, -4 }, { 5108, 10, -4 }, { 24091, 10, -4 }, { -16171, 10, -4 }, { -3916, 10, -4 }, { -14549, 10, -4 }, { 22801, 10, -4 }, { -15242, 10, -4 }, { 29543, 10, -4 }, { -8382, 10, -4 }, { -7912, 10, -4 }, { 1913, 10, -4 }, { 13992, 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 "0384164800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 707053, 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 { 4569, 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 { "11112241 14 17128719503897831544", "11524674 6 17340673494757009720", "12156800 1 15507674030548225724", "12166972 35 17967814925450238990", "12422481 6 17838008845743195936", "12553582 1 18339645525384097049", "12788726 201 18266459793634836075", "13009979 54 17829878846419932834", "133893 2 18340499970773754169", "13402501 40 18338791351063170072", "13617811 41 17749381607844503749", "14790565 3 17620194231014364153", "14931854 50 18336555962498553364", "14932702 115 17826261719367346652", "17093844 170 18193833979972413336", "17357779 13 18202001019040654992", "17492 54 18261676978083403653", "19311894 1 17479189566149615158", "20028762 73 16684283877747746007", "20642791 105 17539385657878137985", "20642791 239 18260841405091405165", "20642791 35 18411694396781211977", "20715895 44 16961806625199091453", "20775438 99 17767656701868026775", "2132832 1 17825936036625191122", "23352939 185 18273500074161914187", "23559900 14 18335695105065802805", "238918 7 17691679412915607152", "3298306 158 17979353384618020229", "4093350 32 17417812885165835297", "5265222 85 17473545132345304924", "532947 4 18195523920521631705", "6823239 73 18337380638989573433", "7164475 11 18122907525906988394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52606, 10, -2 }, { 989, 10, -2 }, { 446, 10, -2 }, { 16, 10, -1 }, { 42, 10, -1 }, { 388, 10, -2 }, { -2, 10, -2 }, { -559, 10, -2 }, { 515, 10, -2 }, { -227, 10, -2 }, { -182, 10, -2 }, { -134, 10, -2 }, { 0, 10, 0 }, { 64, 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 { 1126834, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 7, 29, 35, 22, 11, 6, 57, 41, 40, 2, 49, 30, 66, 14, 37, 17, 53, 46, 65, 3, 43, 28, 58, 33, 16, 32, 39, 51, 24, 27, 61, 26, 18, 52, 34, 63, 36, 9, 19, 62, 5, 47, 54, 25, 42, 4, 21, 45, 8, 10, 59, 23, 20, 31, 60, 12, 13, 56, 50, 64, 38, 55, 44, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.45", "10 -0.01", "11 0.08", "12 -0.15", "13 0.54", "14 0.42", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.37", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.42", "44 0.42", "45 0.15", "5 -0.65", "6 -0.55", "7 -0.98", "8 0.12", "9 0.09" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 17 23 24 25 26 27 rings", "6 8 10 12 15 16 19 rings", "6 9 11 18 20 21 22 rings" } } }, count { heavy-atom 27, 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 } } }