PC-Compounds ::= { { id { id cid 5144758 }, 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 }, element { cl, s, s, o, o, o, o, n, 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, 2, 2, 2, 2, 3, 3, 4, 4, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 5, 6, 10, 18, 15, 23, 16, 31, 27, 12, 13, 15, 14, 15, 29, 30, 20, 27, 43, 14, 17, 16, 32, 33, 19, 34, 35, 22, 36, 21, 25, 24, 37, 21, 26, 38, 24, 39, 27, 40, 41, 42, 28, 28, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -47073, 10, -4 }, { -4716, 10, -3 }, { 34593, 10, -4 }, { 37127, 10, -4 }, { -59189, 10, -4 }, { -47455, 10, -4 }, { 11889, 10, -4 }, { 36766, 10, -4 }, { 20025, 10, -4 }, { -42064, 10, -4 }, { -2086, 10, -4 }, { 30659, 10, -4 }, { 48259, 10, -4 }, { 20241, 10, -4 }, { 30058, 10, -4 }, { 44344, 10, -4 }, { 33273, 10, -4 }, { -34125, 10, -4 }, { 11831, 10, -4 }, { -1288, 10, -3 }, { -23491, 10, -4 }, { 24804, 10, -4 }, { 18545, 10, -4 }, { 14267, 10, -4 }, { -3415, 10, -3 }, { -12905, 10, -4 }, { 9193, 10, -4 }, { -2354, 10, -3 }, { -2922, 10, -3 }, { -43904, 10, -4 }, { 33368, 10, -4 }, { 54279, 10, -4 }, { 54483, 10, -4 }, { 53413, 10, -4 }, { 38135, 10, -4 }, { 41432, 10, -4 }, { 3607, 10, -4 }, { -2329, 10, -3 }, { 26459, 10, -4 }, { 19867, 10, -4 }, { 14638, 10, -4 }, { 7845, 10, -4 }, { -286, 10, -3 }, { -5057, 10, -4 }, { -2341, 10, -3 }, { -28226, 10, -4 }, { -29022, 10, -4 }, { -20726, 10, -4 }, { -53859, 10, -4 }, { -36237, 10, -4 }, { -43137, 10, -4 }, { 42228, 10, -4 }, { 26821, 10, -4 }, { 27895, 10, -4 } }, y { { 7939, 10, -4 }, { -4187, 10, -4 }, { 207, 10, -2 }, { -811, 10, -4 }, { -931, 10, -4 }, { -2958, 10, -4 }, { 32976, 10, -4 }, { -2671, 10, -4 }, { -2165, 10, -4 }, { -20166, 10, -4 }, { 19373, 10, -4 }, { -14907, 10, -4 }, { 1539, 10, -4 }, { -14344, 10, -4 }, { 4577, 10, -4 }, { 8321, 10, -4 }, { -2608, 10, -3 }, { 5873, 10, -4 }, { -25497, 10, -4 }, { 16568, 10, -4 }, { 8632, 10, -4 }, { -3709, 10, -3 }, { 27729, 10, -4 }, { -36824, 10, -4 }, { 1105, 10, -3 }, { 21746, 10, -4 }, { 27035, 10, -4 }, { 18987, 10, -4 }, { -25004, 10, -4 }, { -24506, 10, -4 }, { 5097, 10, -4 }, { -7391, 10, -4 }, { 8127, 10, -4 }, { 11521, 10, -4 }, { 17142, 10, -4 }, { -26366, 10, -4 }, { -25382, 10, -4 }, { 4612, 10, -4 }, { -4602, 10, -3 }, { 38246, 10, -4 }, { 22481, 10, -4 }, { -45532, 10, -4 }, { 15153, 10, -4 }, { 27941, 10, -4 }, { 2309, 10, -3 }, { -21985, 10, -4 }, { -35946, 10, -4 }, { -21211, 10, -4 }, { -21844, 10, -4 }, { -20156, 10, -4 }, { -35416, 10, -4 }, { 815, 10, -3 }, { 13699, 10, -4 }, { -2348, 10, -4 } }, z { { 24268, 10, -4 }, { -5714, 10, -4 }, { -17089, 10, -4 }, { 25645, 10, -4 }, { 1831, 10, -4 }, { -20228, 10, -4 }, { 44, 10, -3 }, { -3302, 10, -4 }, { -17913, 10, -4 }, { -153, 10, -3 }, { -12659, 10, -4 }, { -2295, 10, -4 }, { 4422, 10, -4 }, { -11513, 10, -4 }, { -12755, 10, -4 }, { 17481, 10, -4 }, { 5645, 10, -4 }, { 293, 10, -4 }, { -13031, 10, -4 }, { -3941, 10, -4 }, { -83, 10, -2 }, { 4002, 10, -4 }, { -2185, 10, -3 }, { -5163, 10, -4 }, { 13245, 10, -4 }, { 9011, 10, -4 }, { -9969, 10, -4 }, { 17605, 10, -4 }, { -7201, 10, -4 }, { 12553, 10, -4 }, { 3801, 10, -3 }, { 6464, 10, -4 }, { -1706, 10, -4 }, { 22739, 10, -4 }, { 15524, 10, -4 }, { 12774, 10, -4 }, { -20113, 10, -4 }, { -18399, 10, -4 }, { 9979, 10, -4 }, { -24576, 10, -4 }, { -30615, 10, -4 }, { -6207, 10, -4 }, { -21883, 10, -4 }, { 13114, 10, -4 }, { 27672, 10, -4 }, { -17663, 10, -4 }, { -6969, 10, -4 }, { -1452, 10, -4 }, { 1619, 10, -3 }, { 19012, 10, -4 }, { 13121, 10, -4 }, { 43659, 10, -4 }, { 36312, 10, -4 }, { 43853, 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 "004E80B600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665499, 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 { 45798, 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 { "11991303 11 16667720705874807172", "12156800 1 17263551610158699144", "12553582 1 18264225654811055365", "12978246 48 18266466575552058055", "13583140 156 17417237724257161425", "14114206 34 16085057260259147476", "14848160 33 17822584827766864492", "15406563 42 17845359119492174114", "17138139 8 17769376354968960813", "17809404 112 18190445078728517293", "20764821 26 17979638158398853799", "20775530 9 18121506743444527390", "21315759 227 18262245524943882895", "21315764 371 17989208169893106712", "21458453 9 18191566731609446568", "23559900 14 18335703827579839623", "25265897 201 16747859263003593579", "3052486 1 18267859661332339082", "339767 52 18335695057451851711", "392239 28 17846202415056993970", "463206 1 18338528524723396421", "6287921 2 18198636431786833614", "7288768 16 17127288966835516512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60413, 10, -2 }, { 1119, 10, -2 }, { 423, 10, -2 }, { 261, 10, -2 }, { 919, 10, -2 }, { 222, 10, -2 }, { 218, 10, -2 }, { 221, 10, -2 }, { 338, 10, -2 }, { -197, 10, -2 }, { -102, 10, -2 }, { -168, 10, -2 }, { -118, 10, -2 }, { -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 { 1244652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3495, 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 { 2, 179, 158, 119, 198, 111, 128, 143, 180, 114, 84, 120, 25, 45, 106, 76, 105, 132, 123, 147, 95, 129, 56, 122, 193, 154, 150, 141, 82, 39, 182, 172, 133, 19, 37, 161, 171, 8, 157, 92, 99, 188, 86, 192, 65, 4, 175, 200, 7, 63, 190, 173, 204, 151, 70, 59, 103, 13, 3, 178, 83, 127, 189, 176, 107, 202, 112, 51, 197, 203, 104, 6, 94, 66, 101, 113, 195, 136, 155, 191, 85, 134, 194, 164, 144, 1, 156, 73, 88, 160, 90, 196, 125, 44, 62, 162, 126, 9, 138, 36, 108, 187, 152, 168, 27, 118, 30, 12, 71, 146, 23, 40, 75, 5, 53, 68, 130, 201, 117, 96, 28, 22, 115, 137, 77, 18, 46, 174, 170, 142, 43, 121, 169, 35, 100, 33, 55, 79, 52, 181, 80, 26, 145, 11, 110, 131, 186, 67, 57, 64, 41, 74, 124, 50, 60, 199, 78, 139, 42, 205, 69, 109, 17, 10, 34, 163, 177, 24, 98, 15, 47, 97, 89, 81, 32, 58, 183, 38, 54, 102, 159, 31, 166, 20, 153, 72, 16, 61, 116, 93, 135, 148, 185, 140, 14, 21, 29, 149, 165, 49, 167, 91, 87, 48, 184 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.85", "11 -0.55", "12 -0.15", "13 0.26", "14 0.23", "15 0.24", "16 0.28", "17 -0.15", "18 -0.01", "19 -0.15", "2 1.45", "20 0.12", "21 -0.15", "22 -0.15", "23 0.29", "24 -0.15", "25 0.18", "26 -0.15", "27 0.57", "28 -0.15", "29 0.36", "3 -0.29", "30 0.36", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 0.05", "9 -0.57" } }, { 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 { 1, 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 { "9", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 8 9 15 cation", "5 8 9 12 14 15 rings", "6 12 14 17 19 22 24 rings", "6 18 20 21 25 26 28 rings" } } }, count { heavy-atom 31, 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 } } }