PC-Compounds ::= { { id { id cid 4851599 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, f, f, f, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 15, 21, 38, 38, 38, 19, 26, 17, 32, 28, 62, 28, 31, 15, 22, 27, 31, 54, 14, 15, 16, 14, 18, 20, 40, 28, 41, 42, 18, 19, 43, 23, 23, 44, 22, 24, 25, 45, 29, 46, 30, 47, 31, 48, 49, 34, 35, 30, 50, 51, 39, 52, 53, 34, 36, 38, 55, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 15, lbottom 16, right 14, rtop 13, rbottom 40, parity any, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 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-3 }, { -17199, 10, -4 }, { 48421, 10, -4 }, { 69623, 10, -4 }, { 62832, 10, -4 }, { 101618, 10, -4 }, { 86012, 10, -4 }, { 1965, 10, -4 }, { 5071, 10, -4 }, { -1009, 10, -3 }, { -42961, 10, -4 } }, y { { 2178, 10, -4 }, { -19514, 10, -4 }, { -33693, 10, -4 }, { -24436, 10, -4 }, { 12478, 10, -4 }, { 26845, 10, -4 }, { 29579, 10, -4 }, { 25967, 10, -4 }, { 18174, 10, -4 }, { -1887, 10, -3 }, { -2165, 10, -4 }, { -2051, 10, -4 }, { -615, 10, -4 }, { -5308, 10, -4 }, { -7271, 10, -4 }, { 7125, 10, -4 }, { 15448, 10, -4 }, { 10993, 10, -4 }, { 824, 10, -3 }, { -7872, 10, -4 }, { -10152, 10, -4 }, { -20666, 10, -4 }, { -342, 10, -3 }, { -10497, 10, -4 }, { -31911, 10, -4 }, { 2457, 10, -4 }, { -1184, 10, -4 }, { 21645, 10, -4 }, { -21742, 10, -4 }, { -3232, 10, -3 }, { 7228, 10, -4 }, { 36847, 10, -4 }, { -1067, 10, -3 }, { -11649, 10, -4 }, { 1023, 10, -3 }, { 758, 10, -4 }, { 11207, 10, -4 }, { -21843, 10, -4 }, { 50452, 10, -4 }, { -11839, 10, -4 }, { 5827, 10, -4 }, { 4712, 10, -4 }, { 16209, 10, -4 }, { -16937, 10, -4 }, { -9169, 10, -4 }, { -2274, 10, -4 }, { -40231, 10, -4 }, { -6953, 10, -4 }, { 823, 10, -4 }, { -22209, 10, -4 }, { -40983, 10, -4 }, { 35063, 10, -4 }, { 36926, 10, -4 }, { -108, 10, -2 }, { -2056, 10, -3 }, { 18723, 10, -4 }, { 1705, 10, -4 }, { 20102, 10, -4 }, { 52336, 10, -4 }, { 5096, 10, -3 }, { 58378, 10, -4 }, { 39096, 10, -4 } }, z { { -6174, 10, -4 }, { 2116, 10, -4 }, { 3693, 10, -4 }, { -15459, 10, -4 }, { -4783, 10, -4 }, { 11438, 10, -4 }, { -23935, 10, -4 }, { -2266, 10, -4 }, { 3765, 10, -4 }, { 3575, 10, -4 }, { -3724, 10, -4 }, { -5044, 10, -4 }, { 755, 10, -4 }, { 269, 10, -3 }, { -209, 10, -3 }, { -17038, 10, -4 }, { 5228, 10, -4 }, { 7075, 10, -4 }, { -2915, 10, -4 }, { -7369, 10, -4 }, { 109, 10, -4 }, { 4904, 10, -4 }, { -9215, 10, -4 }, { 748, 10, -4 }, { 10535, 10, -4 }, { -7205, 10, -4 }, { 54, 10, -4 }, { -13247, 10, -4 }, { 6367, 10, -4 }, { 11203, 10, -4 }, { -1712, 10, -4 }, { 13878, 10, -4 }, { 916, 10, -4 }, { -2811, 10, -4 }, { 6542, 10, -4 }, { 7457, 10, -4 }, { 10268, 10, -4 }, { -2095, 10, -4 }, { 13766, 10, -4 }, { 11316, 10, -4 }, { -21131, 10, -4 }, { -25207, 10, -4 }, { 13606, 10, -4 }, { -12379, 10, -4 }, { -15868, 10, -4 }, { -3008, 10, -4 }, { 14344, 10, -4 }, { -2053, 10, -4 }, { -17993, 10, -4 }, { 6958, 10, -4 }, { 15541, 10, -4 }, { 23658, 10, -4 }, { 6111, 10, -4 }, { -8463, 10, -4 }, { -7908, 10, -4 }, { 9059, 10, -4 }, { 10439, 10, -4 }, { 1536, 10, -3 }, { 4093, 10, -4 }, { 21352, 10, -4 }, { 15713, 10, -4 }, { -21757, 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 "004A078F00000005" }, { 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 { 1109498, 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 { 61043, 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 { "10533779 47 17775571918983825262", "11061554 47 11959737053209044923", "11456790 92 16988564606565531090", "12013929 2 18333445457668945103", "12013929 94 18412266117659459262", "12082328 90 18335134271898288445", "12522641 33 12829481545594575025", "12539745 222 18408323268355859605", "12741549 16 18202005456655138657", "12758862 56 18339073899844775067", "14202775 3 18334580152430107466", "14344974 52 9295285037178182147", "15065858 18 18408317800207844246", "15183329 4 15574712478875769540", "15247644 1 18335140951802568099", "15461852 350 17603585218669657063", "15510794 2 18409167718443826510", "1754911 235 10881397647101534474", "1818759 1 18335421279067474690", "19301679 30 18200601302184134406", "20105231 36 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-16, 10, -1 }, { 153, 10, -2 }, { -97, 10, -2 }, { 71, 10, -2 }, { 424, 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 { 1607194, 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 { 4145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 69, 87, 34, 56, 41, 14, 12, 61, 78, 52, 38, 2, 82, 59, 40, 74, 70, 54, 51, 63, 83, 43, 76, 47, 35, 39, 84, 71, 49, 79, 53, 18, 45, 8, 6, 73, 65, 75, 22, 58, 86, 20, 13, 32, 64, 50, 81, 28, 88, 67, 19, 33, 55, 37, 42, 36, 66, 44, 31, 10, 85, 21, 26, 25, 57, 62, 29, 89, 17, 68, 30, 46, 60, 16, 7, 90, 23, 11, 27, 3, 9, 48, 77, 24, 15, 80, 72, 1, 4 } } } } }, 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 { "52", "1 -0.08", "10 -0.57", "11 -0.55", "12 -0.09", "13 0.03", "14 -0.18", "15 0.33", "16 0.2", "17 0.08", "18 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 0.04", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.34", "27 0.12", "28 0.66", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.57", "32 0.28", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.34", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "50 0.15", "51 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "62 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 12, 10, 0 } }, { 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 { "12", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 28 anion", "5 1 10 15 21 22 rings", "6 13 17 18 19 20 23 rings", "6 21 22 24 25 29 30 rings", "6 27 33 34 35 36 37 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }