PC-Compounds ::= { { id { id cid 26436132 }, 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 }, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 18, below 42, parity clockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 39, rbottom 17, parity opposite, 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 }, conformers { { x { { 25263, 10, -4 }, { -1091, 10, -3 }, { 22599, 10, -4 }, { -94743, 10, -4 }, { -81916, 10, -4 }, { 544, 10, -4 }, { 14779, 10, -4 }, { 2259, 10, -3 }, { 13059, 10, -4 }, { -10242, 10, -4 }, { -441, 10, -4 }, { -23499, 10, -4 }, { 2076, 10, -3 }, { -34413, 10, -4 }, { 24992, 10, -4 }, { -47911, 10, -4 }, { 31014, 10, -4 }, { 45015, 10, -4 }, { -59171, 10, -4 }, { 5532, 10, -3 }, { -72225, 10, -4 }, { 69475, 10, -4 }, { 79648, 10, -4 }, { -83119, 10, -4 }, { 93534, 10, -4 }, { -19, 10, -4 }, { 1445, 10, -3 }, { 32118, 10, -4 }, { 14419, 10, -4 }, { 13651, 10, -4 }, { -11734, 10, -4 }, { -7136, 10, -4 }, { -22129, 10, -4 }, { -26851, 10, -4 }, { 21639, 10, -4 }, { -35753, 10, -4 }, { -3117, 10, -3 }, { 29898, 10, -4 }, { 24066, 10, -4 }, { -51156, 10, -4 }, { -46458, 10, -4 }, { 31396, 10, -4 }, { 44533, 10, -4 }, { 48405, 10, -4 }, { -55872, 10, -4 }, { -60947, 10, -4 }, { 55509, 10, -4 }, { 52299, 10, -4 }, { 69204, 10, -4 }, { 72772, 10, -4 }, { -70591, 10, -4 }, { -75699, 10, -4 }, { 26283, 10, -4 }, { 80025, 10, -4 }, { 76526, 10, -4 }, { 93543, 10, -4 }, { 97063, 10, -4 }, { 100658, 10, -4 }, { -101868, 10, -4 } }, y { { 27983, 10, -4 }, { 37097, 10, -4 }, { -33235, 10, -4 }, { -14142, 10, -4 }, { -2161, 10, -3 }, { 16235, 10, -4 }, { 12746, 10, -4 }, { 25811, 10, -4 }, { 36646, 10, -4 }, { 7637, 10, -4 }, { 30771, 10, -4 }, { 8757, 10, -4 }, { 974, 10, -4 }, { 37, 10, -3 }, { -10088, 10, -4 }, { 1065, 10, -4 }, { -21902, 10, -4 }, { -25454, 10, -4 }, { -7318, 10, -4 }, { -1437, 10, -3 }, { -6671, 10, -4 }, { -18193, 10, -4 }, { -6901, 10, -4 }, { -14964, 10, -4 }, { -11244, 10, -4 }, { 15908, 10, -4 }, { 10812, 10, -4 }, { 25865, 10, -4 }, { 46217, 10, -4 }, { 37763, 10, -4 }, { 10506, 10, -4 }, { -2882, 10, -4 }, { 5357, 10, -4 }, { 19166, 10, -4 }, { 1514, 10, -4 }, { 3723, 10, -4 }, { -101, 10, -2 }, { 36496, 10, -4 }, { -1077, 10, -3 }, { 11542, 10, -4 }, { -2108, 10, -4 }, { -20189, 10, -4 }, { -27879, 10, -4 }, { -34665, 10, -4 }, { -1776, 10, -3 }, { -3947, 10, -4 }, { -11792, 10, -4 }, { -532, 10, -3 }, { -21241, 10, -4 }, { -26946, 10, -4 }, { -10436, 10, -4 }, { 3704, 10, -4 }, { -40667, 10, -4 }, { -3782, 10, -4 }, { 1812, 10, -4 }, { -14142, 10, -4 }, { -19756, 10, -4 }, { -3034, 10, -4 }, { -19479, 10, -4 } }, z { { -13099, 10, -4 }, { 2956, 10, -4 }, { -277, 10, -3 }, { -6038, 10, -4 }, { 11148, 10, -4 }, { -1936, 10, -4 }, { 2806, 10, -4 }, { 737, 10, -4 }, { 5756, 10, -4 }, { 4426, 10, -4 }, { 2325, 10, -4 }, { -3126, 10, -4 }, { -4193, 10, -4 }, { 3554, 10, -4 }, { 2094, 10, -4 }, { -3656, 10, -4 }, { -4982, 10, -4 }, { 202, 10, -4 }, { 2459, 10, -4 }, { -2147, 10, -4 }, { -5462, 10, -4 }, { 23, 10, -2 }, { 623, 10, -4 }, { 951, 10, -4 }, { 5071, 10, -4 }, { -12893, 10, -4 }, { 13638, 10, -4 }, { 6129, 10, -4 }, { 667, 10, -4 }, { 1662, 10, -3 }, { 14913, 10, -4 }, { 4402, 10, -4 }, { -13465, 10, -4 }, { -3606, 10, -4 }, { -15019, 10, -4 }, { 13913, 10, -4 }, { 4012, 10, -4 }, { -13866, 10, -4 }, { 12908, 10, -4 }, { -4051, 10, -4 }, { -14062, 10, -4 }, { -15805, 10, -4 }, { 10903, 10, -4 }, { -4719, 10, -4 }, { 3166, 10, -4 }, { 12749, 10, -4 }, { -12808, 10, -4 }, { 3258, 10, -4 }, { 12837, 10, -4 }, { -3435, 10, -4 }, { -15618, 10, -4 }, { -6005, 10, -4 }, { -7845, 10, -4 }, { -9878, 10, -4 }, { 6494, 10, -4 }, { 15628, 10, -4 }, { -838, 10, -4 }, { 3795, 10, -4 }, { -1919, 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 "0193622400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 206809, 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 { 66031, 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 18411700946110901424", "10670039 82 15936404512629274791", "11135609 99 18411420656698256023", "11211813 128 18201440243100821606", "11409948 8 18341885334498249562", "12623949 98 17416977119053894550", "12838863 1 18187642463262529786", "13533116 47 18341334491957473137", "13631057 29 18337391522642513968", "13955234 65 18199183065618667513", "15927050 60 17910109446122243892", "16991971 28 18342187647965729326", "20165401 70 18269834380596714687", "20567600 70 18409449180683295898", "20771845 140 17274826861472531348", "20771845 171 17969226801708263380", "21033650 10 16443340920000239053", "21049683 271 18408605868540239804", "3421961 26 18413106173674200697", "4461854 278 17847062198669754319", "46194498 28 17822288024357875773", "59682541 35 18272926125372630994", "6004065 56 18410575089158941930", "9962374 69 18341603872064165959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 2594, 10, -2 }, { 424, 10, -2 }, { 8, 10, -1 }, { 2471, 10, -2 }, { 334, 10, -2 }, { 3, 10, -2 }, { -2912, 10, -2 }, { -182, 10, -2 }, { -211, 10, -2 }, { -17, 10, -2 }, { 24, 10, -2 }, { 6, 10, -2 }, { 16, 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 { 944265, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2932, 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 { 1, 88, 24, 94, 70, 60, 81, 103, 15, 61, 69, 66, 9, 113, 93, 79, 104, 74, 98, 41, 59, 124, 48, 117, 109, 108, 96, 76, 80, 27, 106, 65, 121, 5, 32, 112, 92, 26, 52, 16, 44, 128, 90, 75, 99, 83, 21, 73, 107, 51, 54, 110, 125, 100, 45, 101, 105, 22, 25, 29, 56, 40, 127, 111, 57, 19, 84, 63, 115, 119, 126, 87, 95, 8, 20, 118, 30, 86, 78, 55, 17, 46, 38, 7, 97, 47, 85, 50, 14, 77, 64, 72, 122, 43, 89, 39, 2, 71, 68, 36, 67, 82, 18, 114, 3, 102, 62, 35, 120, 33, 91, 34, 12, 11, 31, 116, 4, 58, 13, 6, 28, 10, 42, 53, 123, 23, 49, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }