PC-Compounds ::= { { id { id cid 59392532 }, 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, 63, 64, 65, 66, 67 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, 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, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 17, 30, 23, 32, 24, 33, 20, 28, 35, 25, 31, 10, 20, 41, 22, 31, 49, 11, 13, 36, 12, 37, 38, 14, 39, 40, 16, 19, 15, 18, 16, 17, 21, 23, 24, 42, 25, 43, 22, 27, 44, 26, 45, 24, 28, 29, 46, 47, 28, 48, 50, 51, 52, 53, 54, 55, 34, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 9, top 20, bottom 26, below 45, parity clockwise, 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, 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, 63, 64, 65, 66, 67 }, conformers { { x { { 6391, 10, -4 }, { -15501, 10, -4 }, { -27303, 10, -4 }, { -17305, 10, -4 }, { 60416, 10, -4 }, { 41043, 10, -4 }, { -21789, 10, -4 }, { -6519, 10, -4 }, { -35077, 10, -4 }, { 5549, 10, -4 }, { 3699, 10, -4 }, { 5658, 10, -4 }, { 17408, 10, -4 }, { 19, 10, -3 }, { 6325, 10, -4 }, { 18241, 10, -4 }, { 934, 10, -4 }, { -11105, 10, -4 }, { 25779, 10, -4 }, { -17025, 10, -4 }, { 2953, 10, -3 }, { -28702, 10, -4 }, { -10309, 10, -4 }, { -16301, 10, -4 }, { 37882, 10, -4 }, { -38387, 10, -4 }, { 42923, 10, -4 }, { 46914, 10, -4 }, { -50373, 10, -4 }, { 1241, 10, -4 }, { -31054, 10, -4 }, { -10499, 10, -4 }, { -40023, 10, -4 }, { -39576, 10, -4 }, { 66723, 10, -4 }, { 695, 10, -3 }, { -633, 10, -3 }, { 10715, 10, -4 }, { 1047, 10, -4 }, { 16332, 10, -4 }, { -7396, 10, -4 }, { -15916, 10, -4 }, { 23568, 10, -4 }, { 2916, 10, -3 }, { -24846, 10, -4 }, { -33095, 10, -4 }, { -41992, 10, -4 }, { 50567, 10, -4 }, { -42487, 10, -4 }, { -56517, 10, -4 }, { -47149, 10, -4 }, { -56705, 10, -4 }, { 6107, 10, -4 }, { 3437, 10, -4 }, { -9556, 10, -4 }, { 268, 10, -4 }, { -12602, 10, -4 }, { -15547, 10, -4 }, { -47749, 10, -4 }, { -4082, 10, -3 }, { -41632, 10, -4 }, { -39872, 10, -4 }, { -35374, 10, -4 }, { -49727, 10, -4 }, { 62399, 10, -4 }, { 66198, 10, -4 }, { 77286, 10, -4 } }, y { { 18646, 10, -4 }, { 34952, 10, -4 }, { 39747, 10, -4 }, { -28998, 10, -4 }, { -7451, 10, -4 }, { -26347, 10, -4 }, { -37939, 10, -4 }, { -11906, 10, -4 }, { -30883, 10, -4 }, { -11876, 10, -4 }, { -401, 10, -3 }, { 11204, 10, -4 }, { -7753, 10, -4 }, { 17698, 10, -4 }, { 15305, 10, -4 }, { 6349, 10, -4 }, { 21118, 10, -4 }, { 25959, 10, -4 }, { -17503, 10, -4 }, { -20591, 10, -4 }, { 12643, 10, -4 }, { -18183, 10, -4 }, { 29331, 10, -4 }, { 3176, 10, -3 }, { -1671, 10, -3 }, { -7909, 10, -4 }, { 7491, 10, -4 }, { -5016, 10, -4 }, { -5314, 10, -4 }, { 7488, 10, -4 }, { -39716, 10, -4 }, { 47771, 10, -4 }, { 33411, 10, -4 }, { -52117, 10, -4 }, { -10651, 10, -4 }, { -2231, 10, -3 }, { -6069, 10, -4 }, { -7984, 10, -4 }, { 15581, 10, -4 }, { 13627, 10, -4 }, { -5338, 10, -4 }, { 27843, 10, -4 }, { -2777, 10, -3 }, { 23306, 10, -4 }, { -14516, 10, -4 }, { 1534, 10, -4 }, { -11295, 10, -4 }, { 15248, 10, -4 }, { -33734, 10, -4 }, { -14284, 10, -4 }, { -1935, 10, -4 }, { 2493, 10, -4 }, { 7206, 10, -4 }, { -1867, 10, -4 }, { 8468, 10, -4 }, { 47301, 10, -4 }, { 55147, 10, -4 }, { 50879, 10, -4 }, { 41139, 10, -4 }, { 28097, 10, -4 }, { 26474, 10, -4 }, { -56813, 10, -4 }, { -59235, 10, -4 }, { -49483, 10, -4 }, { -19664, 10, -4 }, { -2309, 10, -4 }, { -12657, 10, -4 } }, z { { 20404, 10, -4 }, { 18594, 10, -4 }, { -5943, 10, -4 }, { -18915, 10, -4 }, { 6615, 10, -4 }, { 12655, 10, -4 }, { 19671, 10, -4 }, { -7532, 10, -4 }, { 1899, 10, -4 }, { -15579, 10, -4 }, { -28753, 10, -4 }, { -28375, 10, -4 }, { -6804, 10, -4 }, { -15938, 10, -4 }, { -3461, 10, -4 }, { -2676, 10, -4 }, { 8124, 10, -4 }, { -1661, 10, -3 }, { -2808, 10, -4 }, { -9951, 10, -4 }, { 1109, 10, -4 }, { -448, 10, -4 }, { 7301, 10, -4 }, { -5038, 10, -4 }, { 5699, 10, -4 }, { -6353, 10, -4 }, { 2173, 10, -4 }, { 4627, 10, -4 }, { 2671, 10, -4 }, { 27609, 10, -4 }, { 11807, 10, -4 }, { 22319, 10, -4 }, { -4728, 10, -4 }, { 12246, 10, -4 }, { -5607, 10, -4 }, { -18745, 10, -4 }, { -32732, 10, -4 }, { -36212, 10, -4 }, { -37321, 10, -4 }, { -29248, 10, -4 }, { 153, 10, -4 }, { -26179, 10, -4 }, { -5719, 10, -4 }, { 3413, 10, -4 }, { 9148, 10, -4 }, { -8092, 10, -4 }, { -1615, 10, -3 }, { 173, 10, -3 }, { -4446, 10, -4 }, { 3901, 10, -4 }, { 12571, 10, -4 }, { -1665, 10, -4 }, { 37397, 10, -4 }, { 2238, 10, -3 }, { 29122, 10, -4 }, { 24235, 10, -4 }, { 1451, 10, -3 }, { 31506, 10, -4 }, { -508, 10, -3 }, { 4809, 10, -4 }, { -1304, 10, -3 }, { 2372, 10, -4 }, { 19404, 10, -4 }, { 15343, 10, -4 }, { -10095, 10, -4 }, { -12693, 10, -4 }, { -3575, 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 "038A421400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1439806, 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 { 66006, 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 { "10032420 55 17268882720660788344", "11370993 70 17907574731705634893", "11421498 54 17974297817500524700", "11456790 92 18336840783919796155", "12293681 4 18409451401345054747", "12422481 6 18122932849181547633", "12788726 201 18339913827638368002", "13135754 10 18270414814849723558", "13583140 156 17979353393767475031", "14787075 74 17771322198503579309", "14955137 171 17695934475881716302", "15131766 46 15552168230093795506", "17980427 23 14476413710550526634", "20587220 17 16694450525299787057", "20600515 1 18338528499037911311", "22182313 1 17417259728186099726", "23559900 14 17682390700663264015", "35225 105 17831541363940549797", "3552219 110 18262815085189336308", "4058900 60 17620196430068794092", "4340502 62 17910391689270801413", "4409770 3 18341322306454798645", "4616759 239 18263906844285021250", "469060 322 16951129465370671062", "57527452 28 17895761678083270697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66924, 10, -2 }, { 925, 10, -2 }, { 634, 10, -2 }, { 235, 10, -2 }, { 1023, 10, -2 }, { 11, 10, -2 }, { 18, 10, -2 }, { 817, 10, -2 }, { -189, 10, -2 }, { -953, 10, -2 }, { -336, 10, -2 }, { -42, 10, -2 }, { -77, 10, -2 }, { 84, 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 { 1412283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 44, 26, 75, 87, 45, 63, 65, 74, 80, 28, 12, 67, 18, 53, 25, 56, 79, 51, 84, 14, 60, 43, 6, 19, 81, 2, 16, 32, 33, 49, 62, 78, 36, 40, 13, 46, 15, 61, 3, 5, 41, 73, 57, 24, 66, 35, 76, 11, 72, 86, 22, 9, 64, 10, 47, 20, 58, 38, 23, 71, 7, 70, 29, 17, 83, 4, 21, 82, 69, 48, 37, 68, 85, 77, 30, 39, 59, 27, 8, 50, 31, 34, 54, 42, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 0.44", "12 0.14", "13 -0.14", "14 -0.14", "15 0.03", "16 -0.03", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.57", "21 -0.15", "22 0.36", "23 0.08", "24 0.08", "25 0.54", "27 -0.15", "28 0.09", "3 -0.36", "30 0.28", "31 0.57", "32 0.28", "33 0.28", "34 0.06", "35 0.28", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.37", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.73" } }, { 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 { 106, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 14 15 17 18 23 24 rings", "7 10 11 12 13 14 15 16 rings", "7 13 16 19 21 25 27 28 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }