PC-Compounds ::= { { id { id cid 20108957 }, 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 }, element { cl, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 13, 14, 16, 7, 13, 14, 14, 16, 35, 8, 9, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 15, 16, 17, 18, 36, 19, 20, 21, 37, 22, 38, 23, 39, 23, 40 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 16, right 17, rtop 18, rbottom 36, parity same, type planar } }, 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 }, conformers { { x { { -55955, 10, -4 }, { -5169, 10, -4 }, { 36009, 10, -4 }, { -2139, 10, -4 }, { 1569, 10, -3 }, { 16701, 10, -4 }, { 22318, 10, -4 }, { 30679, 10, -4 }, { 30887, 10, -4 }, { 38214, 10, -4 }, { 38436, 10, -4 }, { 46734, 10, -4 }, { 1562, 10, -4 }, { 23672, 10, -4 }, { -4801, 10, -4 }, { 3011, 10, -4 }, { -18185, 10, -4 }, { -2747, 10, -3 }, { -32024, 10, -4 }, { -31723, 10, -4 }, { -4083, 10, -3 }, { -4053, 10, -3 }, { -45084, 10, -4 }, { 14917, 10, -4 }, { 38027, 10, -4 }, { 24134, 10, -4 }, { 24478, 10, -4 }, { 38297, 10, -4 }, { 44583, 10, -4 }, { 31033, 10, -4 }, { 31273, 10, -4 }, { 4496, 10, -3 }, { 51455, 10, -4 }, { 54823, 10, -4 }, { 22438, 10, -4 }, { -23217, 10, -4 }, { -28796, 10, -4 }, { -28262, 10, -4 }, { -44296, 10, -4 }, { -4376, 10, -3 } }, y { { 28753, 10, -4 }, { 6924, 10, -4 }, { -15143, 10, -4 }, { -40524, 10, -4 }, { -3526, 10, -4 }, { -27333, 10, -4 }, { 9292, 10, -4 }, { 11069, 10, -4 }, { 10899, 10, -4 }, { 24344, 10, -4 }, { 24167, 10, -4 }, { 25934, 10, -4 }, { -337, 10, -3 }, { -15244, 10, -4 }, { -16811, 10, -4 }, { -29384, 10, -4 }, { -17625, 10, -4 }, { -622, 10, -3 }, { -893, 10, -4 }, { -73, 10, -3 }, { 9923, 10, -4 }, { 10088, 10, -4 }, { 15413, 10, -4 }, { 17386, 10, -4 }, { 3077, 10, -4 }, { 1067, 10, -3 }, { 10406, 10, -4 }, { 2955, 10, -4 }, { 25009, 10, -4 }, { 32615, 10, -4 }, { 32432, 10, -4 }, { 24708, 10, -4 }, { 35823, 10, -4 }, { 18525, 10, -4 }, { -35725, 10, -4 }, { -27269, 10, -4 }, { -5067, 10, -4 }, { -4775, 10, -4 }, { 13971, 10, -4 }, { 14265, 10, -4 } }, z { { -87, 10, -4 }, { -268, 10, -4 }, { -287, 10, -4 }, { 163, 10, -4 }, { 35, 10, -4 }, { -22, 10, -4 }, { 35, 10, -4 }, { 12735, 10, -4 }, { -12546, 10, -4 }, { 12691, 10, -4 }, { -12554, 10, -4 }, { 132, 10, -4 }, { -7, 10, -3 }, { -87, 10, -4 }, { 28, 10, -4 }, { 71, 10, -4 }, { 65, 10, -4 }, { 31, 10, -4 }, { 12091, 10, -4 }, { -12067, 10, -4 }, { 12056, 10, -4 }, { -12103, 10, -4 }, { -41, 10, -4 }, { -75, 10, -4 }, { 14093, 10, -4 }, { 21535, 10, -4 }, { -21442, 10, -4 }, { -13759, 10, -4 }, { 21584, 10, -4 }, { 13295, 10, -4 }, { -134, 10, -2 }, { -21343, 10, -4 }, { 104, 10, -4 }, { 255, 10, -4 }, { -61, 10, -4 }, { 143, 10, -4 }, { 21598, 10, -4 }, { -21548, 10, -4 }, { 2153, 10, -3 }, { -21605, 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 "0132D69D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 577604, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10411042 1 17401768519352110599", "10498660 4 18272654583880036737", "105312 117 18338802346163461412", "10928967 22 9943534062889431405", "10937287 8 18411698803001082191", "11725454 13 16914794076685811304", "12107183 9 18263062432434911296", "12173636 292 18339359794073911487", "12390115 104 18268443484373138337", "12403259 415 18409459085040936611", "12422481 6 17822555158634138556", "12633257 1 16153432770207583809", "12788726 201 17829596610954656811", "13140716 1 18408884022963853291", "13878862 14 18046891703099853669", "13944108 23 17906180546429400900", "13965767 371 18187350052634412412", "14178342 30 18048310334854779722", "14251764 75 18341342136541110321", "14790565 3 18118974826128217028", "14848178 96 18413106160504624633", "15342168 16 18408606938071122285", "1741750 31 18267868457172088794", "18186145 218 18341621420614273870", "19784866 34 18412824694376064473", "20157964 124 18266172843434841421", "20739085 24 18187937127123795084", "21033648 29 18340205292598570720", "21279426 13 18272101521811262108", "22122407 14 17912101469065790745", "22149856 69 18262820501591405393", "22393880 68 18272936028770318789", "22907989 373 17688305007340134359", "23559900 14 18268987583773275947", "283562 15 17833543879347119490", "350125 39 18336548205745658364", "469060 322 17975708491246126227", "474 4 18411416168525522531", "495365 180 18339354176193033825", "5048184 11 18338518645971574557", "5104073 3 18260548909655602361", "57724786 102 18260551095346225077", "6034566 193 18189629412921115445", "633830 44 18272089370557419743", "7808743 9 18120098544222938228", "84936 182 18272928302071503193", "9849439 229 18411411851962584057", "9862522 239 17896301670687064885", "9981440 41 18409724101697967739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44763, 10, -2 }, { 104, 10, -1 }, { 39, 10, -1 }, { 116, 10, -2 }, { 48, 10, -1 }, { 211, 10, -2 }, { 1, 10, -2 }, { -1165, 10, -2 }, { 0, 10, 0 }, { -137, 10, -2 }, { 2, 10, -2 }, { -7, 10, -2 }, { -62, 10, -2 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 954792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.18", "13 0.62", "14 0.69", "15 0.03", "16 0.62", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.42", "6 -0.49", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 5 6 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }