PC-Compounds ::= { { id { id cid 25251402 }, 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 }, element { cl, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 15, 4, 6, 7, 16, 18, 20, 11, 12, 31, 19, 20, 32, 13, 14, 17, 12, 15, 13, 33, 15, 34, 22, 23, 21, 35, 19, 24, 25, 21, 32, 26, 36, 27, 37, 28, 38, 29, 39, 30, 40, 30, 41, 29, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 35, right 21, rtop 20, rbottom 32, 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 }, conformers { { x { { -17457, 10, -4 }, { -36494, 10, -4 }, { 36755, 10, -4 }, { -29436, 10, -4 }, { -1548, 10, -3 }, { -28263, 10, -4 }, { -50612, 10, -4 }, { 25449, 10, -4 }, { 60574, 10, -4 }, { 1173, 10, -3 }, { -15919, 10, -4 }, { -8934, 10, -4 }, { 4891, 10, -4 }, { 4746, 10, -4 }, { -9079, 10, -4 }, { -35364, 10, -4 }, { 26298, 10, -4 }, { 2953, 10, -3 }, { 23961, 10, -4 }, { 31987, 10, -4 }, { 35356, 10, -4 }, { -24221, 10, -4 }, { -45608, 10, -4 }, { 2884, 10, -3 }, { 17477, 10, -4 }, { -23324, 10, -4 }, { -4471, 10, -3 }, { 22367, 10, -4 }, { 16753, 10, -4 }, { -33568, 10, -4 }, { -7581, 10, -4 }, { 49336, 10, -4 }, { 10728, 10, -4 }, { 10092, 10, -4 }, { 29755, 10, -4 }, { -16081, 10, -4 }, { -54336, 10, -4 }, { 33197, 10, -4 }, { 13046, 10, -4 }, { -14629, 10, -4 }, { -52674, 10, -4 }, { 21717, 10, -4 }, { 1175, 10, -3 }, { -32859, 10, -4 }, { -14398, 10, -4 }, { -344, 10, -4 }, { -2867, 10, -4 } }, y { { 39669, 10, -4 }, { 8768, 10, -4 }, { -10596, 10, -4 }, { 19539, 10, -4 }, { 4495, 10, -4 }, { 7207, 10, -4 }, { 11999, 10, -4 }, { -2258, 10, -4 }, { 21582, 10, -4 }, { 23828, 10, -4 }, { 21034, 10, -4 }, { 13382, 10, -4 }, { 14779, 10, -4 }, { 3148, 10, -3 }, { 30082, 10, -4 }, { -6618, 10, -4 }, { 25305, 10, -4 }, { -22427, 10, -4 }, { -16048, 10, -4 }, { 1655, 10, -4 }, { 15017, 10, -4 }, { -14813, 10, -4 }, { -10566, 10, -4 }, { -3635, 10, -3 }, { -23905, 10, -4 }, { -26958, 10, -4 }, { -22711, 10, -4 }, { -43893, 10, -4 }, { -37772, 10, -4 }, { -30907, 10, -4 }, { -2923, 10, -4 }, { 18925, 10, -4 }, { 9225, 10, -4 }, { 38531, 10, -4 }, { 35398, 10, -4 }, { -11933, 10, -4 }, { -4307, 10, -4 }, { -41198, 10, -4 }, { -19224, 10, -4 }, { -33321, 10, -4 }, { -25776, 10, -4 }, { -54685, 10, -4 }, { -43799, 10, -4 }, { -40355, 10, -4 }, { -9518, 10, -4 }, { -9376, 10, -4 }, { 3608, 10, -4 } }, z { { 18465, 10, -4 }, { 9901, 10, -4 }, { -10987, 10, -4 }, { -21, 10, -3 }, { -18626, 10, -4 }, { 21739, 10, -4 }, { 10791, 10, -4 }, { 10644, 10, -4 }, { -5914, 10, -4 }, { -3744, 10, -4 }, { -1299, 10, -4 }, { -10639, 10, -4 }, { -11862, 10, -4 }, { 5596, 10, -4 }, { 6818, 10, -4 }, { 1283, 10, -4 }, { -5046, 10, -4 }, { -734, 10, -4 }, { 10391, 10, -4 }, { -45, 10, -4 }, { -3177, 10, -4 }, { 3084, 10, -4 }, { -732, 10, -3 }, { -2415, 10, -4 }, { 20165, 10, -4 }, { -3718, 10, -4 }, { -14122, 10, -4 }, { 7404, 10, -4 }, { 18555, 10, -4 }, { -12321, 10, -4 }, { -279, 10, -2 }, { -4757, 10, -4 }, { -19123, 10, -4 }, { 11931, 10, -4 }, { -72, 10, -2 }, { 9677, 10, -4 }, { -8939, 10, -4 }, { -11098, 10, -4 }, { 28909, 10, -4 }, { -234, 10, -3 }, { -20841, 10, -4 }, { 6292, 10, -4 }, { 26086, 10, -4 }, { -17631, 10, -4 }, { -3337, 10, -3 }, { -22802, 10, -4 }, { -35322, 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 "01814E4A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895898, 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 { 45763, 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 18265887132771141744", "11421498 54 18272089435066428960", "11513181 2 18272939305773103815", "11578080 2 17677036941595896084", "12633257 1 17473833822539051145", "12788726 201 18201716228613306145", "13122387 1 18337103484407557979", "13761468 95 16601261335155797070", "14117953 113 17329983604376388165", "14725015 67 17322950517656430410", "14787075 74 18267308818865767412", "17809404 112 17831259905906337994", "20028762 73 18412821422233516230", "20764821 26 18264193730367090630", "20775530 9 17898568679106766290", "21703447 108 17628057208474220505", "35225 105 17203039669532008641", "392239 28 18410008824038919842", "463206 1 18195249042815076419", "5265222 85 15600597907504320866", "66674814 147 17973436899684842870", "7097593 13 18411420574914197869", "9896288 288 18131354077527134656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63467, 10, -2 }, { 936, 10, -2 }, { 574, 10, -2 }, { 189, 10, -2 }, { 53, 10, -2 }, { 206, 10, -2 }, { 3, 10, -2 }, { 58, 10, -2 }, { 109, 10, -2 }, { 199, 10, -2 }, { -192, 10, -2 }, { -75, 10, -2 }, { 38, 10, -2 }, { -319, 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 { 1360725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 87, 93, 128, 124, 90, 69, 135, 100, 191, 112, 7, 111, 13, 183, 101, 32, 67, 71, 152, 107, 49, 185, 47, 161, 154, 38, 146, 207, 19, 79, 153, 84, 33, 160, 97, 118, 198, 173, 163, 106, 172, 18, 151, 34, 109, 76, 186, 143, 194, 150, 22, 105, 182, 28, 99, 102, 52, 147, 144, 155, 53, 174, 131, 57, 184, 43, 138, 190, 23, 159, 130, 187, 65, 205, 4, 117, 168, 202, 140, 20, 103, 165, 110, 25, 80, 16, 62, 204, 179, 149, 56, 113, 208, 193, 141, 169, 148, 78, 125, 158, 181, 60, 68, 180, 175, 120, 17, 189, 42, 81, 177, 50, 206, 134, 157, 129, 126, 44, 30, 41, 108, 114, 54, 104, 85, 167, 11, 142, 63, 192, 171, 92, 170, 199, 115, 96, 48, 201, 82, 133, 83, 145, 91, 46, 136, 195, 89, 35, 58, 86, 156, 66, 26, 51, 121, 64, 196, 132, 137, 73, 39, 15, 123, 188, 162, 197, 127, 200, 55, 164, 94, 139, 40, 77, 14, 59, 178, 122, 61, 70, 72, 29, 12, 3, 31, 88, 45, 24, 203, 75, 119, 176, 166, 74, 95, 2, 27, 10, 116, 6, 21, 8, 37, 9, 98, 36, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.03", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.01", "17 -0.18", "18 0.04", "19 0.23", "2 1.49", "20 0.33", "21 0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "30 -0.15", "31 0.28", "32 0.49", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.27", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.56" } }, { 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 { 6, 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 { "9", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 3 8 18 19 20 rings", "6 10 11 12 13 14 15 rings", "6 16 22 23 26 27 30 rings", "6 18 19 24 25 28 29 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }