PC-Compounds ::= { { id { id cid 70561686 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 7, 9, 11, 11, 16, 7, 8, 11, 23, 24, 25, 26, 27, 28, 12, 13, 14, 15, 16, 14, 29, 15, 30, 31, 32, 17, 18, 19, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 42533, 10, -4 }, { 27046, 10, -4 }, { 44779, 10, -4 }, { 42658, 10, -4 }, { -35329, 10, -4 }, { 46663, 10, -4 }, { 33202, 10, -4 }, { 53916, 10, -4 }, { 13349, 10, -4 }, { -14542, 10, -4 }, { 44522, 10, -4 }, { 6638, 10, -4 }, { 6114, 10, -4 }, { -7307, 10, -4 }, { -783, 10, -3 }, { -29081, 10, -4 }, { -37086, 10, -4 }, { -51019, 10, -4 }, { -30622, 10, -4 }, { -58489, 10, -4 }, { -38091, 10, -4 }, { -52024, 10, -4 }, { 53055, 10, -4 }, { 34673, 10, -4 }, { 27032, 10, -4 }, { 63382, 10, -4 }, { 56146, 10, -4 }, { 47913, 10, -4 }, { 12226, 10, -4 }, { 10938, 10, -4 }, { -12431, 10, -4 }, { -1337, 10, -3 }, { -56306, 10, -4 }, { -19802, 10, -4 }, { -69338, 10, -4 }, { -33062, 10, -4 }, { -57839, 10, -4 } }, y { { 2122, 10, -3 }, { -12346, 10, -4 }, { 7821, 10, -4 }, { 21461, 10, -4 }, { -22339, 10, -4 }, { -2377, 10, -4 }, { -9103, 10, -4 }, { 664, 10, -4 }, { -12272, 10, -4 }, { -12119, 10, -4 }, { 1052, 10, -3 }, { -9097, 10, -4 }, { -15371, 10, -4 }, { -902, 10, -3 }, { -15294, 10, -4 }, { -12034, 10, -4 }, { 193, 10, -4 }, { -287, 10, -4 }, { 12094, 10, -4 }, { 11134, 10, -4 }, { 23516, 10, -4 }, { 23035, 10, -4 }, { -8927, 10, -4 }, { -18333, 10, -4 }, { -2157, 10, -4 }, { 5837, 10, -4 }, { -8581, 10, -4 }, { 707, 10, -3 }, { -6665, 10, -4 }, { -18187, 10, -4 }, { -6529, 10, -4 }, { -17788, 10, -4 }, { -9426, 10, -4 }, { 12875, 10, -4 }, { 10764, 10, -4 }, { 32787, 10, -4 }, { 31929, 10, -4 } }, z { { 23067, 10, -4 }, { 1904, 10, -4 }, { 13268, 10, -4 }, { -5297, 10, -4 }, { 6004, 10, -4 }, { -7905, 10, -4 }, { -10506, 10, -4 }, { -20989, 10, -4 }, { 2196, 10, -4 }, { 278, 10, -3 }, { -119, 10, -4 }, { 14005, 10, -4 }, { -932, 10, -3 }, { 14297, 10, -4 }, { -9029, 10, -4 }, { 3088, 10, -4 }, { -2, 10, -3 }, { 428, 10, -4 }, { -3355, 10, -4 }, { -246, 10, -3 }, { -6242, 10, -4 }, { -5795, 10, -4 }, { -1849, 10, -4 }, { -16237, 10, -4 }, { -1637, 10, -3 }, { -19078, 10, -4 }, { -26416, 10, -4 }, { -27545, 10, -4 }, { 23001, 10, -4 }, { -18633, 10, -4 }, { 23554, 10, -4 }, { -18043, 10, -4 }, { 2999, 10, -4 }, { -381, 10, -3 }, { -2111, 10, -4 }, { -8838, 10, -4 }, { -8043, 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 "0434AF9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683872, 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 { 30447, 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 { "10498660 4 18342457023634185168", "10670039 82 18187652353907542052", "11128504 68 16056879134775269754", "11595378 159 16443338741533779132", "12403259 415 18271814561475492570", "12596602 18 15792024397273699064", "12633257 1 16660362618946378246", "12670546 177 17275100652125196407", "12969540 114 17846773009857010191", "13551218 46 9079111164121742597", "14251757 17 18202279225579305296", "14251764 38 18188215427961593932", "14341114 328 17313105249990441047", "14739800 52 18262500542441743240", "15209294 21 17603305942679596495", "15238133 3 18040152938219589236", "15342816 4 12103846748511546346", "17959699 21 18410013225742127200", "19377110 9 16805608096628513107", "20645477 56 18335991887216467255", "21033648 29 18340768238720533536", "212916 134 18113333124237818930", "21388113 180 17985533688276233072", "21475661 188 18337947987016308024", "21859007 373 18342729686203219392", "22289505 5 18271814501910290716", "23227448 37 18408603690864616093", "23557571 272 18336561489910771255", "23559900 14 18125716786263116915", "268830 7 16805604823789638734", "2838139 119 18409721838012844949", "33382 64 9511457840260043415", "341906 21 18113898282004597848", "3459 39 17822558413955559613", "3472631 163 18261392196646312333", "34797466 226 17775004617621163541", "3680242 22 17968374550640530824", "4371632 12 15048888797622114058", "474 4 17240777176150291103", "5104073 3 17676206857598462459", "59682541 35 18115323198653284313", "59682541 52 16701731641010389453", "7237137 82 16987987440365376911", "7808743 9 18261393300500373197", "960060 61 14836121074455102808", "9981440 41 18113903732761624595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43114, 10, -2 }, { 1407, 10, -2 }, { 249, 10, -2 }, { 158, 10, -2 }, { 2, 10, -2 }, { 101, 10, -2 }, { -34, 10, -2 }, { 874, 10, -2 }, { 307, 10, -2 }, { 79, 10, -2 }, { -25, 10, -2 }, { -252, 10, -2 }, { 39, 10, -2 }, { 228, 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 { 905726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 65, 153, 23, 42, 139, 58, 41, 24, 148, 101, 45, 70, 154, 83, 117, 69, 92, 150, 158, 131, 159, 157, 10, 121, 108, 125, 133, 46, 38, 78, 93, 102, 60, 160, 113, 40, 118, 9, 91, 90, 21, 127, 87, 61, 138, 62, 104, 115, 56, 124, 128, 86, 43, 161, 132, 31, 79, 130, 37, 16, 164, 74, 35, 129, 33, 36, 20, 68, 32, 152, 26, 100, 57, 75, 48, 22, 30, 162, 143, 110, 147, 27, 111, 95, 54, 82, 50, 19, 80, 49, 146, 145, 67, 53, 134, 119, 89, 126, 155, 144, 123, 151, 122, 34, 114, 140, 88, 71, 59, 136, 52, 107, 11, 105, 135, 142, 63, 15, 73, 29, 6, 17, 156, 109, 2, 76, 7, 98, 149, 72, 51, 14, 12, 94, 66, 99, 55, 47, 18, 39, 97, 112, 25, 84, 106, 81, 28, 120, 5, 103, 85, 4, 137, 8, 64, 44, 13, 3, 96, 116, 163, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.06", "10 0.09", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.4", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.15", "3 -0.09", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 0.06", "7 0.28", "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 { 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 hydrophobe", "6 17 18 19 20 21 22 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }