PC-Compounds ::= { { id { id cid 72344 }, 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, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 13, 11, 24, 12, 25, 14, 26, 15, 27, 16, 21, 28, 22, 29, 10, 11, 16, 12, 14, 15, 17, 18, 15, 18, 19, 20, 30, 21, 31, 23, 32, 22, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2012, 10, -4 }, { -39425, 10, -4 }, { -12196, 10, -4 }, { -53162, 10, -4 }, { -39723, 10, -4 }, { -16036, 10, -4 }, { 49011, 10, -4 }, { 65093, 10, -4 }, { -18478, 10, -4 }, { -11668, 10, -4 }, { -3243, 10, -3 }, { -18792, 10, -4 }, { 9364, 10, -4 }, { -39532, 10, -4 }, { -3273, 10, -3 }, { -10717, 10, -4 }, { 23969, 10, -4 }, { 3969, 10, -4 }, { 29736, 10, -4 }, { 32085, 10, -4 }, { 43534, 10, -4 }, { 51606, 10, -4 }, { 45881, 10, -4 }, { -4327, 10, -3 }, { -8548, 10, -4 }, { -59091, 10, -4 }, { -43563, 10, -4 }, { 50198, 10, -4 }, { 72904, 10, -4 }, { 974, 10, -3 }, { 23627, 10, -4 }, { 27993, 10, -4 }, { 52107, 10, -4 }, { -51615, 10, -4 }, { -34931, 10, -4 }, { -4657, 10, -3 }, { -3358, 10, -4 }, { -1789, 10, -4 }, { -17448, 10, -4 }, { -56301, 10, -4 }, { -69957, 10, -4 }, { -56091, 10, -4 }, { -50117, 10, -4 }, { -34741, 10, -4 }, { -49042, 10, -4 }, { 548, 10, -2 }, { 40326, 10, -4 }, { 56576, 10, -4 }, { 71728, 10, -4 }, { 70054, 10, -4 }, { 83414, 10, -4 } }, y { { 2606, 10, -4 }, { -22054, 10, -4 }, { 25602, 10, -4 }, { 1439, 10, -4 }, { 25274, 10, -4 }, { -3363, 10, -3 }, { 18224, 10, -4 }, { -1658, 10, -4 }, { -10244, 10, -4 }, { 1814, 10, -4 }, { -10453, 10, -4 }, { 13767, 10, -4 }, { -9107, 10, -4 }, { 1519, 10, -4 }, { 13603, 10, -4 }, { -22699, 10, -4 }, { -7121, 10, -4 }, { -21312, 10, -4 }, { 4734, 10, -4 }, { -17088, 10, -4 }, { 6608, 10, -4 }, { -3364, 10, -4 }, { -15212, 10, -4 }, { -28914, 10, -4 }, { 32569, 10, -4 }, { 2755, 10, -4 }, { 29451, 10, -4 }, { 28923, 10, -4 }, { -6034, 10, -4 }, { -30438, 10, -4 }, { 12599, 10, -4 }, { -26362, 10, -4 }, { -22999, 10, -4 }, { -23694, 10, -4 }, { -29767, 10, -4 }, { -38967, 10, -4 }, { 41755, 10, -4 }, { 26503, 10, -4 }, { 35246, 10, -4 }, { 12301, 10, -4 }, { 2499, 10, -4 }, { -553, 10, -3 }, { 22022, 10, -4 }, { 31118, 10, -4 }, { 38871, 10, -4 }, { 37434, 10, -4 }, { 31942, 10, -4 }, { 26006, 10, -4 }, { -16812, 10, -4 }, { -636, 10, -4 }, { -393, 10, -3 } }, z { { -1265, 10, -4 }, { 311, 10, -3 }, { -3135, 10, -4 }, { 1163, 10, -4 }, { -1957, 10, -4 }, { 333, 10, -3 }, { 7188, 10, -4 }, { -3687, 10, -4 }, { 972, 10, -4 }, { -604, 10, -4 }, { 1574, 10, -4 }, { -1594, 10, -4 }, { -242, 10, -4 }, { 586, 10, -4 }, { -995, 10, -4 }, { 1969, 10, -4 }, { -1136, 10, -4 }, { 1228, 10, -4 }, { 3489, 10, -4 }, { -661, 10, -3 }, { 2649, 10, -4 }, { -2822, 10, -4 }, { -7454, 10, -4 }, { -8782, 10, -4 }, { 8755, 10, -4 }, { 14057, 10, -4 }, { -15033, 10, -4 }, { -2169, 10, -4 }, { 7415, 10, -4 }, { 2148, 10, -4 }, { 7868, 10, -4 }, { -10527, 10, -4 }, { -11776, 10, -4 }, { -13566, 10, -4 }, { -15826, 10, -4 }, { -6025, 10, -4 }, { 5884, 10, -4 }, { 14864, 10, -4 }, { 14539, 10, -4 }, { 18628, 10, -4 }, { 12871, 10, -4 }, { 2055, 10, -3 }, { -19686, 10, -4 }, { -21294, 10, -4 }, { -14146, 10, -4 }, { 2924, 10, -4 }, { -5811, 10, -4 }, { -10572, 10, -4 }, { 8919, 10, -4 }, { 16501, 10, -4 }, { 5251, 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 "00011A9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1516984, 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 { 55895, 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 { "10 15 18259991486903175368", "10319926 262 18338782486756866122", "10411042 1 18120938567191659659", "10498660 4 18337388232070025461", "10675989 125 16893130004074259549", "1100329 8 18339367461101990753", "11135609 187 18047743799131953709", "11595378 159 17604138255880899664", "12107183 9 17901093132662136098", "12166972 35 17967818271272415316", "12236239 1 17385446501064847710", "12390115 104 18197793119548669353", "12403259 415 18409450249950583701", "12838862 33 18337095788553806445", "13140716 1 18265906937830175291", "13402501 40 18342738516202254000", "14790565 3 18197506112886579993", "15196674 1 18411701032183807450", "15961568 22 18189618422764566964", "16087824 20 18409727349980256591", "17844677 252 18410016567654055220", "21033648 29 18338224999089592088", "21236236 1 18341894134222106647", "21279426 13 18267587892897510158", "21315763 129 18411135862117480998", "21315764 268 18334572447553384956", "23227448 37 18412261774318362620", "23402539 116 18413105086699458263", "23557571 272 18341337759905462966", "23559900 14 18270961216220364982", "2838139 119 18410285909110706718", "335352 9 18411138048466708103", "350125 39 18411703197316797036", "3545911 37 18412266116883706918", "392239 28 18411987948604631160", "4073 2 18187933915174046978", "4214541 1 18410856555914599446", "5104073 3 18116438029347548355", "5283173 99 18409445890774835076", "59755656 215 18340209596851646214", "9709674 26 18341620308719443406", "9981440 41 18187089408096269755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54985, 10, -2 }, { 1494, 10, -2 }, { 368, 10, -2 }, { 91, 10, -2 }, { 1549, 10, -2 }, { 101, 10, -2 }, { -3, 10, -2 }, { 199, 10, -2 }, { 89, 10, -2 }, { -278, 10, -2 }, { -41, 10, -2 }, { -56, 10, -2 }, { 23, 10, -2 }, { 77, 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 { 1190306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3029, 10, -1 } } } } }, 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, 15, 5, 18, 17, 13, 19, 20, 11, 4, 12, 10, 9, 3, 14, 8, 16, 6, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.16", "10 0.08", "11 0.08", "12 0.08", "13 0.05", "14 0.08", "15 0.08", "16 0.47", "17 0.03", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 -0.36", "8 -0.36", "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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 9 10 13 16 18 rings", "6 17 19 20 21 22 23 rings", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 29, 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 1 } } }