PC-Compounds ::= { { id { id cid 3179326 }, 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, 68, 69, 70 }, element { o, o, o, o, o, o, n, n, n, n, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 26, 29, 27, 29, 21, 22, 34, 37, 35, 38, 16, 17, 22, 15, 21, 54, 10, 11, 24, 30, 12, 30, 14, 18, 19, 39, 15, 40, 41, 42, 43, 20, 44, 45, 21, 46, 47, 48, 49, 50, 51, 52, 53, 23, 25, 24, 26, 55, 56, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 36, 63, 35, 36, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 77196, 10, -4 }, { 72382, 10, -4 }, { 20751, 10, -4 }, { 874, 10, -3 }, { -66485, 10, -4 }, { -81646, 10, -4 }, { 24122, 10, -4 }, { 21294, 10, -4 }, { -8946, 10, -4 }, { -20237, 10, -4 }, { -9545, 10, -4 }, { -22029, 10, -4 }, { -4943, 10, -4 }, { 746, 10, -4 }, { 1597, 10, -3 }, { 33084, 10, -4 }, { 28475, 10, -4 }, { -20233, 10, -4 }, { 451, 10, -4 }, { 43383, 10, -4 }, { 23277, 10, -4 }, { 12131, 10, -4 }, { 5566, 10, -3 }, { 3322, 10, -4 }, { 40575, 10, -4 }, { 64802, 10, -4 }, { 62053, 10, -4 }, { 5001, 10, -3 }, { 81941, 10, -4 }, { -28149, 10, -4 }, { -41875, 10, -4 }, { -47624, 10, -4 }, { -49485, 10, -4 }, { -60984, 10, -4 }, { -68593, 10, -4 }, { -62843, 10, -4 }, { -5803, 10, -3 }, { -88721, 10, -4 }, { -1694, 10, -4 }, { -2652, 10, -4 }, { -3516, 10, -4 }, { 20716, 10, -4 }, { 18913, 10, -4 }, { 37894, 10, -4 }, { 27171, 10, -4 }, { 24882, 10, -4 }, { 39383, 10, -4 }, { -24173, 10, -4 }, { -24247, 10, -4 }, { -24009, 10, -4 }, { -1637, 10, -4 }, { 11247, 10, -4 }, { -4188, 10, -4 }, { 23671, 10, -4 }, { 58069, 10, -4 }, { 8629, 10, -4 }, { 306, 10, -4 }, { 31047, 10, -4 }, { 47888, 10, -4 }, { 91102, 10, -4 }, { 84311, 10, -4 }, { -4141, 10, -3 }, { -45273, 10, -4 }, { -68141, 10, -4 }, { -64042, 10, -4 }, { -54724, 10, -4 }, { -49668, 10, -4 }, { -89492, 10, -4 }, { -84441, 10, -4 }, { -98929, 10, -4 } }, y { { 11274, 10, -4 }, { 34771, 10, -4 }, { -27394, 10, -4 }, { 13607, 10, -4 }, { -59, 10, -3 }, { 1883, 10, -3 }, { -3858, 10, -4 }, { -38991, 10, -4 }, { 4372, 10, -4 }, { 203, 10, -3 }, { 14072, 10, -4 }, { 18534, 10, -4 }, { -50217, 10, -4 }, { -52064, 10, -4 }, { -51458, 10, -4 }, { 1782, 10, -4 }, { -16011, 10, -4 }, { -50346, 10, -4 }, { -61211, 10, -4 }, { 1091, 10, -3 }, { -27867, 10, -4 }, { 3128, 10, -4 }, { 5717, 10, -4 }, { -3219, 10, -4 }, { 24619, 10, -4 }, { 14495, 10, -4 }, { 27913, 10, -4 }, { 33292, 10, -4 }, { 2417, 10, -3 }, { 11143, 10, -4 }, { 13087, 10, -4 }, { 5238, 10, -4 }, { 22832, 10, -4 }, { 7132, 10, -4 }, { 16878, 10, -4 }, { 24729, 10, -4 }, { -10321, 10, -4 }, { 28991, 10, -4 }, { -40511, 10, -4 }, { -61664, 10, -4 }, { -44271, 10, -4 }, { -59508, 10, -4 }, { -52769, 10, -4 }, { -6375, 10, -4 }, { 7306, 10, -4 }, { -16475, 10, -4 }, { -16608, 10, -4 }, { -59895, 10, -4 }, { -42384, 10, -4 }, { -48749, 10, -4 }, { -71179, 10, -4 }, { -60287, 10, -4 }, { -6057, 10, -3 }, { -38385, 10, -4 }, { -4802, 10, -4 }, { -3662, 10, -4 }, { -13288, 10, -4 }, { 28664, 10, -4 }, { 43871, 10, -4 }, { 26594, 10, -4 }, { 23594, 10, -4 }, { -2236, 10, -4 }, { 29098, 10, -4 }, { 32478, 10, -4 }, { -15534, 10, -4 }, { -17891, 10, -4 }, { -5654, 10, -4 }, { 2668, 10, -3 }, { 38907, 10, -4 }, { 29162, 10, -4 } }, z { { 4186, 10, -4 }, { 652, 10, -3 }, { -19506, 10, -4 }, { -8642, 10, -4 }, { -1806, 10, -3 }, { -5196, 10, -4 }, { -5867, 10, -4 }, { 644, 10, -4 }, { 1, 10, 0 }, { 3164, 10, -4 }, { 19228, 10, -4 }, { 18563, 10, -4 }, { 11101, 10, -4 }, { -3109, 10, -4 }, { -4101, 10, -4 }, { -16061, 10, -4 }, { 355, 10, -4 }, { 11336, 10, -4 }, { 20292, 10, -4 }, { -10056, 10, -4 }, { -7493, 10, -4 }, { -308, 10, -3 }, { -5879, 10, -4 }, { 7538, 10, -4 }, { -8693, 10, -4 }, { -424, 10, -4 }, { 91, 10, -3 }, { -3136, 10, -4 }, { 8564, 10, -4 }, { 8881, 10, -4 }, { 5256, 10, -4 }, { -474, 10, -3 }, { 11712, 10, -4 }, { -8278, 10, -4 }, { -1823, 10, -4 }, { 8172, 10, -4 }, { -2416, 10, -3 }, { 1883, 10, -4 }, { 15053, 10, -4 }, { -7199, 10, -4 }, { -9565, 10, -4 }, { 1583, 10, -4 }, { -14578, 10, -4 }, { -216, 10, -2 }, { -23469, 10, -4 }, { 10666, 10, -4 }, { 693, 10, -4 }, { 7696, 10, -4 }, { 4979, 10, -4 }, { 2149, 10, -3 }, { 16263, 10, -4 }, { 21805, 10, -4 }, { 30198, 10, -4 }, { 10501, 10, -4 }, { -6937, 10, -4 }, { 17098, 10, -4 }, { 4492, 10, -4 }, { -12002, 10, -4 }, { -2078, 10, -4 }, { 3054, 10, -4 }, { 1925, 10, -3 }, { -9544, 10, -4 }, { 19536, 10, -4 }, { 13605, 10, -4 }, { -31684, 10, -4 }, { -16965, 10, -4 }, { -2948, 10, -3 }, { 12562, 10, -4 }, { 6, 10, -3 }, { -2074, 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 "0030833E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997917, 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 { 66134, 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 { "10675989 125 18337393717123278495", "11135609 187 18412262818554727457", "11693224 71 18409726249434601657", "13150687 139 17846229851962215604", "13773456 30 18335990800057095731", "14150023 79 18336831892587951542", "14190465 44 18126275583763670648", "14910700 183 18189332369426773178", "15001296 14 18197497329952792375", "15150948 74 18265911322950522211", "15276724 80 18267870476504011669", "15484559 13 18340780230327759990", "16993438 75 18195530526097657871", "19319366 153 18271524212896096374", "20554085 129 18130496497116982736", "20642791 105 18121504815346914450", "20721686 124 18261957354002544146", "23522609 53 17559413357585913185", "23845131 108 18410298034151945410", "25223398 141 18121222245111222120", "4073 2 18411422800445631467", "4093350 32 18188491264183996329", "4149490 64 18261961756459807683", "4366758 6 18409727370252390896", "504843 32 18190467240923664858", "5912855 24 10734510560743220908", "6057620 51 18343577448423134725", "9961470 85 18410581686883121734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71692, 10, -2 }, { 2239, 10, -2 }, { 773, 10, -2 }, { 163, 10, -2 }, { 1143, 10, -2 }, { 1802, 10, -2 }, { -21, 10, -2 }, { -3475, 10, -2 }, { -229, 10, -2 }, { -312, 10, -2 }, { 307, 10, -2 }, { 137, 10, -2 }, { 75, 10, -2 }, { 3, 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 { 15221, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4013, 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, 220, 197, 154, 180, 6, 167, 216, 80, 209, 190, 193, 150, 51, 225, 195, 221, 153, 102, 30, 196, 174, 164, 206, 85, 99, 228, 56, 163, 101, 211, 178, 127, 205, 49, 139, 108, 177, 16, 226, 129, 179, 141, 171, 26, 173, 98, 214, 217, 31, 185, 68, 131, 123, 63, 151, 191, 87, 135, 169, 203, 65, 198, 184, 168, 17, 125, 175, 119, 192, 69, 7, 156, 82, 117, 38, 172, 28, 187, 215, 52, 122, 114, 227, 76, 149, 21, 160, 42, 29, 189, 165, 130, 90, 67, 224, 46, 157, 47, 132, 8, 126, 176, 75, 83, 44, 78, 182, 219, 95, 100, 61, 27, 166, 105, 43, 137, 40, 84, 183, 109, 91, 118, 134, 111, 208, 18, 24, 199, 33, 229, 200, 104, 140, 213, 128, 35, 202, 53, 115, 223, 55, 147, 60, 124, 74, 212, 79, 210, 152, 222, 70, 136, 62, 54, 14, 72, 10, 57, 73, 97, 161, 103, 48, 36, 188, 20, 107, 45, 133, 194, 144, 58, 23, 142, 155, 81, 159, 77, 158, 19, 218, 94, 106, 116, 11, 121, 143, 145, 204, 37, 207, 66, 34, 89, 41, 110, 146, 96, 5, 3, 9, 112, 39, 88, 13, 15, 32, 92, 120, 162, 25, 181, 201, 86, 64, 71, 4, 59, 170, 138, 186, 22, 148, 50, 93, 113, 12, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 -0.71", "11 -0.42", "12 -0.23", "15 0.3", "16 0.44", "17 0.36", "2 -0.36", "20 -0.14", "21 0.57", "22 0.57", "23 -0.15", "24 0.32", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 0.08", "35 0.08", "36 -0.15", "37 0.28", "38 0.28", "4 -0.57", "5 -0.36", "54 0.37", "55 0.15", "58 0.15", "59 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "7 -0.66", "8 -0.73", "9 0.58" } }, { 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 { 146, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 10 12 30 cation", "3 13 18 19 hydrophobe", "5 1 2 26 27 29 rings", "5 9 10 11 12 30 rings", "6 20 23 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 38, 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 2 } } }