PC-Compounds ::= { { id { id cid 20923165 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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, 1, 1, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29 }, aid2 { 2, 3, 7, 14, 19, 28, 22, 23, 10, 32, 18, 22, 23, 25, 29, 11, 12, 13, 15, 30, 31, 33, 34, 35, 36, 37, 38, 17, 19, 39, 40, 41, 17, 18, 20, 42, 43, 44, 21, 21, 45, 46, 24, 25, 25, 26, 27, 47, 29, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -31324, 10, -4 }, { -27397, 10, -4 }, { -43179, 10, -4 }, { -30774, 10, -4 }, { 198, 10, -2 }, { 39423, 10, -4 }, { -32418, 10, -4 }, { 26847, 10, -4 }, { 52876, 10, -4 }, { -36763, 10, -4 }, { -51042, 10, -4 }, { -26621, 10, -4 }, { -36789, 10, -4 }, { -17796, 10, -4 }, { -61521, 10, -4 }, { 5077, 10, -4 }, { -5718, 10, -4 }, { 17989, 10, -4 }, { -19078, 10, -4 }, { 3793, 10, -4 }, { -8283, 10, -4 }, { 26747, 10, -4 }, { 36472, 10, -4 }, { 37146, 10, -4 }, { 42948, 10, -4 }, { 41592, 10, -4 }, { 51966, 10, -4 }, { -31147, 10, -4 }, { 57175, 10, -4 }, { -51089, 10, -4 }, { -54304, 10, -4 }, { -25424, 10, -4 }, { -16364, 10, -4 }, { -26764, 10, -4 }, { -28937, 10, -4 }, { -4091, 10, -3 }, { -26594, 10, -4 }, { -42563, 10, -4 }, { -5875, 10, -3 }, { -71063, 10, -4 }, { -63272, 10, -4 }, { -4563, 10, -4 }, { 16102, 10, -4 }, { 23028, 10, -4 }, { 1213, 10, -3 }, { -8519, 10, -4 }, { 37318, 10, -4 }, { 55958, 10, -4 }, { -29746, 10, -4 }, { -24113, 10, -4 }, { -41184, 10, -4 }, { 65247, 10, -4 } }, y { { -462, 10, -4 }, { 8016, 10, -4 }, { -876, 10, -3 }, { -23154, 10, -4 }, { 13673, 10, -4 }, { -22034, 10, -4 }, { 8812, 10, -4 }, { -6983, 10, -4 }, { 1951, 10, -4 }, { 23059, 10, -4 }, { 23593, 10, -4 }, { 3063, 10, -3 }, { 28787, 10, -4 }, { -11225, 10, -4 }, { 15735, 10, -4 }, { -17907, 10, -4 }, { -9519, 10, -4 }, { -16083, 10, -4 }, { -21317, 10, -4 }, { -28, 10, -1 }, { -29702, 10, -4 }, { 6751, 10, -4 }, { -10924, 10, -4 }, { 11982, 10, -4 }, { 1349, 10, -4 }, { 24752, 10, -4 }, { 26099, 10, -4 }, { -33721, 10, -4 }, { 14604, 10, -4 }, { 19942, 10, -4 }, { 34062, 10, -4 }, { 7055, 10, -4 }, { 27104, 10, -4 }, { 41309, 10, -4 }, { 30275, 10, -4 }, { 38935, 10, -4 }, { 2926, 10, -3 }, { 22585, 10, -4 }, { 5246, 10, -4 }, { 15985, 10, -4 }, { 2011, 10, -3 }, { -1696, 10, -4 }, { -12252, 10, -4 }, { -25756, 10, -4 }, { -346, 10, -2 }, { -37745, 10, -4 }, { 33397, 10, -4 }, { 35892, 10, -4 }, { -43505, 10, -4 }, { -31987, 10, -4 }, { -33731, 10, -4 }, { 15428, 10, -4 } }, z { { -8633, 10, -4 }, { -19728, 10, -4 }, { -9629, 10, -4 }, { 11345, 10, -4 }, { -18377, 10, -4 }, { 3767, 10, -4 }, { 5496, 10, -4 }, { -9358, 10, -4 }, { 13103, 10, -4 }, { 4634, 10, -4 }, { -1192, 10, -4 }, { -3987, 10, -4 }, { 18865, 10, -4 }, { -494, 10, -3 }, { 6618, 10, -4 }, { -8934, 10, -4 }, { -11708, 10, -4 }, { -16168, 10, -4 }, { 4603, 10, -4 }, { 609, 10, -4 }, { 7378, 10, -4 }, { -11178, 10, -4 }, { -214, 10, -4 }, { -2369, 10, -4 }, { 4182, 10, -4 }, { 101, 10, -4 }, { 9341, 10, -4 }, { 20914, 10, -4 }, { 15459, 10, -4 }, { -11533, 10, -4 }, { -1761, 10, -4 }, { 12836, 10, -4 }, { -2416, 10, -4 }, { -1464, 10, -4 }, { -14664, 10, -4 }, { 1908, 10, -3 }, { 22884, 10, -4 }, { 25806, 10, -4 }, { 7938, 10, -4 }, { 1247, 10, -4 }, { 1649, 10, -3 }, { -19155, 10, -4 }, { -26272, 10, -4 }, { -17337, 10, -4 }, { 2862, 10, -4 }, { 14648, 10, -4 }, { -4829, 10, -4 }, { 11765, 10, -4 }, { 16193, 10, -4 }, { 29129, 10, -4 }, { 25294, 10, -4 }, { 22674, 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 "013F431D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 776003, 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 { 61031, 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 { "10074138 170 17894919568087628123", "10319926 262 18333735732316688370", "10928967 22 8286200539372884864", "12107183 9 18337659816644493378", "12549972 3 18193301644429976218", "12596602 18 17387400462429924272", "12633257 1 17821732744983624332", "12788726 201 17682701840329728507", "12892183 10 18262798600804342518", "13103583 49 17749937943442371338", "13140716 1 18335143068191906798", "13402501 40 18273492385902071913", "13590594 115 16973939722857476750", "13965767 371 17969499312396312028", "14178342 30 18187365484520368398", "14251764 38 18341892995923462664", "14849402 71 18267308621376139574", "14955137 171 17251744560283955931", "20715895 44 18269552745497730617", "21033648 144 18334566936851595966", "21033648 29 18059282254214348554", "21344244 78 17616577203305605307", "21401589 2 18342459240264441457", "23379529 103 11026062540053129016", "2838139 119 18059286548627983861", "3117164 225 18334850577130477890", "3737641 26 8574415543877958892", "3886686 26 17895462636200080074", "392239 28 18265071175748930745", "4340502 62 18263658277463561809", "474 4 18267306439342563439", "5081480 168 17057282966852698644", "5104073 3 18187637042591543026", "5372103 7 15194126462985330746", "6004065 56 17832714843928835827", "6328613 192 18409176511270101348", "7288768 16 18408886218066206969", "9981440 41 18412542124219980563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55637, 10, -2 }, { 1297, 10, -2 }, { 431, 10, -2 }, { 167, 10, -2 }, { 422, 10, -2 }, { 34, 10, -2 }, { -11, 10, -2 }, { -1059, 10, -2 }, { -466, 10, -2 }, { -285, 10, -2 }, { -177, 10, -2 }, { -3, 10, -1 }, { 2, 10, -1 }, { 114, 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 { 1183975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 195, 252, 191, 261, 140, 243, 33, 169, 46, 170, 88, 133, 214, 127, 173, 97, 224, 230, 70, 48, 231, 52, 84, 182, 136, 220, 218, 256, 86, 119, 229, 89, 188, 118, 168, 129, 123, 147, 54, 153, 202, 163, 7, 96, 148, 155, 211, 242, 179, 248, 111, 164, 177, 161, 150, 71, 254, 174, 192, 171, 200, 223, 139, 235, 196, 12, 66, 73, 106, 180, 117, 56, 77, 246, 201, 38, 209, 135, 69, 205, 225, 249, 85, 143, 43, 175, 219, 75, 190, 258, 60, 50, 78, 260, 87, 108, 234, 238, 130, 134, 39, 99, 199, 68, 212, 18, 228, 240, 189, 178, 126, 165, 76, 16, 40, 67, 142, 107, 154, 167, 112, 239, 14, 103, 245, 157, 204, 146, 113, 251, 222, 15, 11, 1, 132, 141, 203, 90, 45, 185, 61, 32, 227, 162, 80, 22, 250, 152, 233, 210, 237, 104, 25, 213, 42, 92, 95, 115, 58, 193, 121, 114, 82, 28, 207, 116, 217, 94, 53, 63, 144, 186, 10, 105, 51, 64, 137, 101, 13, 35, 8, 183, 3, 151, 122, 6, 166, 31, 23, 197, 172, 184, 159, 36, 65, 247, 176, 138, 29, 41, 257, 72, 17, 34, 259, 19, 236, 91, 125, 30, 79, 83, 59, 215, 187, 194, 57, 47, 26, 181, 74, 216, 102, 158, 21, 100, 20, 131, 109, 37, 160, 110, 62, 120, 49, 255, 98, 232, 44, 208, 156, 24, 226, 9, 241, 2, 244, 128, 145, 149, 5, 81, 27, 221, 253, 55, 93, 206, 198, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 0.36", "14 -0.01", "16 -0.14", "17 -0.15", "18 0.44", "19 0.08", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.54", "23 0.54", "24 0.09", "25 0.4", "26 -0.15", "27 -0.15", "28 0.28", "29 0.16", "3 -0.65", "32 0.42", "4 -0.36", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.57", "7 -0.91", "8 -0.42", "9 -0.62" } }, { 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 { 72, 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 { "12", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 acceptor", "3 10 12 13 hydrophobe", "5 8 22 23 24 25 rings", "6 14 16 17 19 20 21 rings", "6 9 24 25 26 27 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }