PC-Compounds ::= { { id { id cid 70628939 }, 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 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 8, 37, 9, 38, 15, 55, 27, 65, 27, 7, 8, 11, 28, 9, 12, 29, 10, 30, 10, 31, 32, 33, 13, 34, 35, 14, 36, 19, 39, 15, 40, 16, 41, 17, 42, 43, 18, 44, 45, 20, 22, 46, 21, 47, 23, 48, 49, 24, 50, 51, 52, 53, 54, 25, 56, 57, 26, 58, 59, 60, 61, 62, 27, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 16, below 41, parity any, type tetrahedral }, tetrahedral { center 18, above 17, top 20, bottom 22, below 46, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 36, right 14, rtop 40, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 39, right 19, rtop 21, rbottom 47, 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, 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 }, conformers { { x { { 3677, 10, -3 }, { 33508, 10, -4 }, { -16071, 10, -4 }, { -5023, 10, -4 }, { 11625, 10, -4 }, { 24241, 10, -4 }, { 19805, 10, -4 }, { 37924, 10, -4 }, { 32809, 10, -4 }, { 44417, 10, -4 }, { 1431, 10, -3 }, { 9049, 10, -4 }, { 18126, 10, -4 }, { -2864, 10, -4 }, { -13654, 10, -4 }, { -26929, 10, -4 }, { -26342, 10, -4 }, { -39785, 10, -4 }, { 15841, 10, -4 }, { -46401, 10, -4 }, { 8824, 10, -4 }, { -37355, 10, -4 }, { -6009, 10, -3 }, { 17394, 10, -4 }, { -66266, 10, -4 }, { 10219, 10, -4 }, { 5918, 10, -4 }, { 25716, 10, -4 }, { 163, 10, -2 }, { 43869, 10, -4 }, { 33566, 10, -4 }, { 518, 10, -2 }, { 49434, 10, -4 }, { 4503, 10, -4 }, { 1248, 10, -3 }, { 1114, 10, -3 }, { 45775, 10, -4 }, { 41925, 10, -4 }, { 23441, 10, -4 }, { -5005, 10, -4 }, { -10583, 10, -4 }, { -34329, 10, -4 }, { -30724, 10, -4 }, { -1938, 10, -3 }, { -22004, 10, -4 }, { -46506, 10, -4 }, { 19222, 10, -4 }, { -39713, 10, -4 }, { -47816, 10, -4 }, { -11, 10, -3 }, { 5148, 10, -4 }, { -31449, 10, -4 }, { -31935, 10, -4 }, { -46773, 10, -4 }, { -7796, 10, -4 }, { -66833, 10, -4 }, { -59188, 10, -4 }, { 20637, 10, -4 }, { 26498, 10, -4 }, { -59879, 10, -4 }, { -67733, 10, -4 }, { -76017, 10, -4 }, { 16779, 10, -4 }, { 1332, 10, -4 }, { -7735, 10, -4 } }, y { { 18063, 10, -4 }, { 36784, 10, -4 }, { 30807, 10, -4 }, { -35412, 10, -4 }, { -212, 10, -2 }, { 4885, 10, -4 }, { 17495, 10, -4 }, { 9006, 10, -4 }, { 22608, 10, -4 }, { 16362, 10, -4 }, { 445, 10, -4 }, { 15002, 10, -4 }, { -11537, 10, -4 }, { 21155, 10, -4 }, { 1864, 10, -3 }, { 14377, 10, -4 }, { 1812, 10, -4 }, { -3033, 10, -4 }, { -24437, 10, -4 }, { 7796, 10, -4 }, { -29051, 10, -4 }, { -16012, 10, -4 }, { 3728, 10, -4 }, { -38166, 10, -4 }, { 14902, 10, -4 }, { -43078, 10, -4 }, { -31942, 10, -4 }, { -3346, 10, -4 }, { 25018, 10, -4 }, { 41, 10, -3 }, { 19896, 10, -4 }, { 23769, 10, -4 }, { 9018, 10, -4 }, { -1254, 10, -4 }, { 8702, 10, -4 }, { 7726, 10, -4 }, { 20445, 10, -4 }, { 39554, 10, -4 }, { -9372, 10, -4 }, { 28484, 10, -4 }, { 11074, 10, -4 }, { 12869, 10, -4 }, { 22832, 10, -4 }, { 3559, 10, -4 }, { -6301, 10, -4 }, { -5314, 10, -4 }, { -32059, 10, -4 }, { 10371, 10, -4 }, { 16933, 10, -4 }, { -34609, 10, -4 }, { -20657, 10, -4 }, { -14163, 10, -4 }, { -23292, 10, -4 }, { -20731, 10, -4 }, { 33297, 10, -4 }, { 1165, 10, -4 }, { -5122, 10, -4 }, { -46902, 10, -4 }, { -32772, 10, -4 }, { 17468, 10, -4 }, { 23912, 10, -4 }, { 11796, 10, -4 }, { -49782, 10, -4 }, { -48753, 10, -4 }, { -2827, 10, -3 } }, z { { -23641, 10, -4 }, { 6004, 10, -4 }, { 27589, 10, -4 }, { 27278, 10, -4 }, { 21313, 10, -4 }, { -7209, 10, -4 }, { 411, 10, -4 }, { -12727, 10, -4 }, { 69, 10, -2 }, { -1009, 10, -4 }, { -17887, 10, -4 }, { 10455, 10, -4 }, { -26121, 10, -4 }, { 10325, 10, -4 }, { 20479, 10, -4 }, { 14083, 10, -4 }, { 5299, 10, -4 }, { -577, 10, -4 }, { -23228, 10, -4 }, { -9349, 10, -4 }, { -10786, 10, -4 }, { -8383, 10, -4 }, { -14886, 10, -4 }, { -1895, 10, -4 }, { -23165, 10, -4 }, { 10715, 10, -4 }, { 20013, 10, -4 }, { -61, 10, -4 }, { -6807, 10, -4 }, { -15981, 10, -4 }, { 17496, 10, -4 }, { -4245, 10, -4 }, { 5409, 10, -4 }, { -1329, 10, -3 }, { -249, 10, -2 }, { 18262, 10, -4 }, { -2643, 10, -3 }, { 1001, 10, -3 }, { -3537, 10, -3 }, { 2579, 10, -4 }, { 27793, 10, -4 }, { 22053, 10, -4 }, { 8211, 10, -4 }, { -3002, 10, -4 }, { 11294, 10, -4 }, { 7797, 10, -4 }, { -30197, 10, -4 }, { -1766, 10, -3 }, { -3476, 10, -4 }, { -13912, 10, -4 }, { -4834, 10, -4 }, { -17419, 10, -4 }, { -2245, 10, -4 }, { -11333, 10, -4 }, { 32055, 10, -4 }, { -6636, 10, -4 }, { -21265, 10, -4 }, { -7688, 10, -4 }, { 1024, 10, -4 }, { -31677, 10, -4 }, { -17123, 10, -4 }, { -27046, 10, -4 }, { 16369, 10, -4 }, { 7711, 10, -4 }, { 33432, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B64B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 371855, 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 { 71176, 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 { "10721379 63 18044082459369400913", "11421498 54 12535087299063203180", "12156800 1 17055234726645137906", "14725015 67 17621023696530926675", "15183329 4 17346310468109129173", "15324115 91 17968380057300008031", "19026451 147 18200866263201840439", "20567600 347 18411703213805998574", "21315764 21 16881059719858195159", "238 59 18130245825234319990", "2871803 45 17775573052100752525", "35225 105 17828216706913588578", "4409770 3 17835554830727529318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 986, 10, -2 }, { 528, 10, -2 }, { 295, 10, -2 }, { 1809, 10, -2 }, { 435, 10, -2 }, { 25, 10, -2 }, { -635, 10, -2 }, { -779, 10, -2 }, { -482, 10, -2 }, { 318, 10, -2 }, { 34, 10, -2 }, { 84, 10, -2 }, { -37, 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 { 1024281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 72, 38, 105, 88, 42, 121, 25, 106, 27, 59, 118, 102, 113, 91, 28, 122, 18, 3, 104, 133, 130, 135, 53, 75, 78, 62, 115, 85, 86, 67, 45, 35, 84, 117, 128, 5, 79, 60, 77, 51, 41, 39, 83, 6, 114, 69, 125, 103, 31, 116, 81, 44, 52, 54, 11, 137, 29, 64, 48, 131, 110, 14, 32, 124, 100, 8, 111, 70, 127, 22, 40, 101, 87, 9, 136, 123, 15, 50, 89, 16, 66, 21, 132, 57, 76, 19, 47, 96, 109, 90, 93, 134, 97, 94, 56, 65, 36, 46, 63, 119, 73, 30, 33, 112, 99, 23, 58, 55, 138, 2, 74, 13, 10, 20, 126, 37, 98, 92, 12, 107, 68, 61, 26, 129, 34, 71, 108, 49, 82, 24, 80, 95, 7, 4, 43, 17, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "19 -0.29", "2 -0.68", "21 0.14", "26 0.06", "27 0.66", "3 -0.68", "36 0.15", "37 0.4", "38 0.4", "39 0.15", "4 -0.65", "40 0.15", "47 0.15", "5 -0.57", "55 0.4", "65 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { 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 { 14, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 27 anion", "4 19 21 24 26 hydrophobe", "5 16 17 18 20 23 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }