PC-Compounds ::= { { id { id cid 23731530 }, 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 }, element { o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 13, 13, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 16, 10, 12, 31, 13, 16, 37, 11, 14, 7, 8, 25, 26, 12, 27, 28, 18, 29, 30, 10, 11, 15, 17, 16, 14, 21, 22, 19, 32, 20, 33, 34, 35, 36, 20, 38, 39, 23, 40, 24, 41, 24, 42, 43 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 38375, 10, -4 }, { -21834, 10, -4 }, { 15286, 10, -4 }, { -31588, 10, -4 }, { -13372, 10, -4 }, { 44829, 10, -4 }, { 30311, 10, -4 }, { 46003, 10, -4 }, { -4014, 10, -4 }, { 978, 10, -3 }, { -13417, 10, -4 }, { 2874, 10, -3 }, { -31601, 10, -4 }, { -22389, 10, -4 }, { -9216, 10, -4 }, { -22727, 10, -4 }, { 1837, 10, -3 }, { 60529, 10, -4 }, { -626, 10, -4 }, { 13167, 10, -4 }, { -4062, 10, -3 }, { -22292, 10, -4 }, { -40427, 10, -4 }, { -31268, 10, -4 }, { 49532, 10, -4 }, { 50407, 10, -4 }, { 24747, 10, -4 }, { 25613, 10, -4 }, { 4054, 10, -3 }, { 41414, 10, -4 }, { 856, 10, -3 }, { -19944, 10, -4 }, { 29141, 10, -4 }, { 66194, 10, -4 }, { 65317, 10, -4 }, { 61152, 10, -4 }, { -38163, 10, -4 }, { -4676, 10, -4 }, { 19844, 10, -4 }, { -47766, 10, -4 }, { -15223, 10, -4 }, { -474, 10, -2 }, { -31118, 10, -4 } }, y { { 8975, 10, -4 }, { 18469, 10, -4 }, { 521, 10, -3 }, { -1134, 10, -4 }, { -1023, 10, -4 }, { -181, 10, -2 }, { -13329, 10, -4 }, { -33152, 10, -4 }, { 20153, 10, -4 }, { 1811, 10, -3 }, { 8952, 10, -4 }, { 1633, 10, -4 }, { -11746, 10, -4 }, { -11606, 10, -4 }, { 32959, 10, -4 }, { 9357, 10, -4 }, { 28871, 10, -4 }, { -37651, 10, -4 }, { 43721, 10, -4 }, { 41676, 10, -4 }, { -22292, 10, -4 }, { -22289, 10, -4 }, { -32879, 10, -4 }, { -32885, 10, -4 }, { -1561, 10, -3 }, { -12644, 10, -4 }, { -18632, 10, -4 }, { -15708, 10, -4 }, { -3865, 10, -3 }, { -35673, 10, -4 }, { -2244, 10, -4 }, { 34708, 10, -4 }, { 28183, 10, -4 }, { -3255, 10, -3 }, { -35543, 10, -4 }, { -48427, 10, -4 }, { -1349, 10, -4 }, { 53689, 10, -4 }, { 50067, 10, -4 }, { -22369, 10, -4 }, { -22419, 10, -4 }, { -41128, 10, -4 }, { -41136, 10, -4 } }, z { { -2193, 10, -4 }, { 20687, 10, -4 }, { -21, 10, -3 }, { 13562, 10, -4 }, { -7744, 10, -4 }, { 2233, 10, -4 }, { 2151, 10, -4 }, { 4753, 10, -4 }, { -1748, 10, -4 }, { -2096, 10, -4 }, { 567, 10, -4 }, { -274, 10, -4 }, { 4477, 10, -4 }, { -5992, 10, -4 }, { -3625, 10, -4 }, { 12581, 10, -4 }, { -4318, 10, -4 }, { 4794, 10, -4 }, { -5849, 10, -4 }, { -6195, 10, -4 }, { 6031, 10, -4 }, { -15018, 10, -4 }, { -303, 10, -3 }, { -13543, 10, -4 }, { -7362, 10, -4 }, { 9949, 10, -4 }, { -5677, 10, -4 }, { 11774, 10, -4 }, { -2997, 10, -4 }, { 14382, 10, -4 }, { 1415, 10, -4 }, { -3455, 10, -4 }, { -4721, 10, -4 }, { 1265, 10, -3 }, { -4822, 10, -4 }, { 6609, 10, -4 }, { 21303, 10, -4 }, { -7328, 10, -4 }, { -7928, 10, -4 }, { 14215, 10, -4 }, { -2328, 10, -3 }, { -19, 10, -2 }, { -20604, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "016A1D4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664097, 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 { 45702, 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 { "10483366 6 17977922628633946493", "10622 236 17986096629724226327", "11014199 57 18410571765155207606", "11069576 57 17909533296726981287", "11315621 246 18196104244541321894", "11578080 2 17771048678402724569", "12107183 9 18340781394564174635", "12553582 1 18409731802579337270", "12990986 174 18266175042194489150", "13004483 165 18410289168859249305", "13009979 54 17987252177362161320", "138480 1 14880027425557962830", "14114206 34 17313950697639897306", "14117953 113 18197216954012494719", "14844126 61 17974564702721192506", "14863182 85 17904197380246736156", "15042514 8 18265896852144534228", "15230672 131 17112699186407583590", "15375462 189 17409381997792558161", "15927050 60 16756058265504593917", "16719943 64 16969137039373058086", "16728300 4 17102560649109255307", "17138139 8 16258974087919389287", "17492 89 18266179611791902347", "20645477 70 17684075169334346629", "20775530 9 18271242815424060158", "21133410 52 17693634311280405334", "21421861 104 17982475959444698963", "2255824 54 17905329881011670204", "23598288 3 18044388127591038572", "23728640 28 17832416506260596040", "4409770 3 17974564693667215932", "484985 159 18045771291591372878", "5364581 5 18195221366979433448", "56633871 153 18341618066461691203", "613672 6 18192683783446068186", "7097593 13 18270693063778415441", "7970288 3 18409165549749677394", "9981440 41 17255961169831973960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 926, 10, -2 }, { 643, 10, -2 }, { 118, 10, -2 }, { 1082, 10, -2 }, { 253, 10, -2 }, { 23, 10, -2 }, { -1572, 10, -2 }, { 158, 10, -2 }, { 266, 10, -2 }, { -137, 10, -2 }, { -121, 10, -2 }, { -11, 10, -2 }, { -215, 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 { 1004301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 255, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 53, 10, 19, 38, 46, 21, 52, 51, 16, 29, 42, 11, 23, 22, 54, 49, 44, 58, 15, 45, 20, 25, 9, 47, 17, 50, 31, 26, 3, 48, 55, 37, 41, 18, 27, 35, 32, 13, 36, 39, 33, 57, 34, 5, 14, 12, 24, 8, 56, 30, 2, 28, 7, 6, 43, 4 } } } } }, 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 -0.57", "10 0.12", "11 0.36", "12 0.57", "13 0.12", "14 0.18", "15 -0.15", "16 0.63", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.55", "31 0.37", "32 0.15", "33 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.63", "7 0.06", "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 { 6, 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 18 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 13 14 21 22 23 24 rings", "6 4 5 11 13 14 16 rings", "6 9 10 15 17 19 20 rings" } } }, count { heavy-atom 24, 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 8 } } }