PC-Compounds ::= { { id { id cid 45877648 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 21, 12, 18, 7, 12, 25, 18, 39, 40, 7, 8, 10, 11, 18, 23, 24, 12, 13, 16, 14, 26, 15, 27, 17, 15, 28, 29, 19, 30, 20, 31, 20, 32, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -17003, 10, -4 }, { -5793, 10, -4 }, { 20822, 10, -4 }, { 3709, 10, -4 }, { 8304, 10, -4 }, { 26929, 10, -4 }, { 17603, 10, -4 }, { 22596, 10, -4 }, { -20259, 10, -4 }, { 40569, 10, -4 }, { 21918, 10, -4 }, { -694, 10, -3 }, { -24859, 10, -4 }, { 44885, 10, -4 }, { 35559, 10, -4 }, { -28443, 10, -4 }, { -37644, 10, -4 }, { 17381, 10, -4 }, { -4123, 10, -3 }, { -4583, 10, -3 }, { -21983, 10, -4 }, { -10294, 10, -4 }, { 3104, 10, -3 }, { 15192, 10, -4 }, { 1132, 10, -4 }, { 47969, 10, -4 }, { 15384, 10, -4 }, { 55506, 10, -4 }, { 38934, 10, -4 }, { -24978, 10, -4 }, { -41335, 10, -4 }, { -47599, 10, -4 }, { -55776, 10, -4 }, { -28345, 10, -4 }, { -27904, 10, -4 }, { -3765, 10, -4 }, { -4185, 10, -4 }, { -13753, 10, -4 }, { 4005, 10, -4 }, { 5604, 10, -4 } }, y { { 1212, 10, -3 }, { -23748, 10, -4 }, { 26266, 10, -4 }, { -6413, 10, -4 }, { 30509, 10, -4 }, { -61, 10, -4 }, { -8333, 10, -4 }, { 11075, 10, -4 }, { -9624, 10, -4 }, { -2111, 10, -4 }, { -18656, 10, -4 }, { -13887, 10, -4 }, { 3221, 10, -4 }, { -12435, 10, -4 }, { -20707, 10, -4 }, { -18576, 10, -4 }, { 7116, 10, -4 }, { 2324, 10, -3 }, { -14681, 10, -4 }, { -1836, 10, -4 }, { 17092, 10, -4 }, { 20428, 10, -4 }, { 14557, 10, -4 }, { 7442, 10, -4 }, { 1325, 10, -4 }, { 4256, 10, -4 }, { -25455, 10, -4 }, { -14026, 10, -4 }, { -28731, 10, -4 }, { -28609, 10, -4 }, { 17118, 10, -4 }, { -21647, 10, -4 }, { 1203, 10, -4 }, { 965, 10, -3 }, { 26109, 10, -4 }, { 27838, 10, -4 }, { 11526, 10, -4 }, { 24379, 10, -4 }, { 38879, 10, -4 }, { 27882, 10, -4 } }, z { { -7806, 10, -4 }, { -9721, 10, -4 }, { -2659, 10, -4 }, { 2923, 10, -4 }, { 16141, 10, -4 }, { 7204, 10, -4 }, { 948, 10, -4 }, { 16178, 10, -4 }, { 1787, 10, -4 }, { 5133, 10, -4 }, { -7382, 10, -4 }, { -2277, 10, -4 }, { -1107, 10, -4 }, { -3197, 10, -4 }, { -9455, 10, -4 }, { 8674, 10, -4 }, { 2885, 10, -4 }, { 8731, 10, -4 }, { 12668, 10, -4 }, { 9773, 10, -4 }, { -20209, 10, -4 }, { -29233, 10, -4 }, { 22277, 10, -4 }, { 2341, 10, -3 }, { 8981, 10, -4 }, { 9909, 10, -4 }, { -12645, 10, -4 }, { -4819, 10, -4 }, { -15952, 10, -4 }, { 11019, 10, -4 }, { 787, 10, -4 }, { 18041, 10, -4 }, { 12903, 10, -4 }, { -2516, 10, -3 }, { -18311, 10, -4 }, { -24501, 10, -4 }, { -31064, 10, -4 }, { -38825, 10, -4 }, { 12346, 10, -4 }, { 25565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC099000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 720835, 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 { 35522, 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 { "10165383 225 17909558594168769816", "10366900 7 18113337518121439563", "104564 63 17771631140048757512", "11640471 11 15913036672806741104", "12156800 1 17052508775158155652", "12403259 226 18408039602423581891", "12422481 6 18121751029054128056", "12633257 1 18413386561718198163", "12714826 92 18186800231936591848", "13134695 92 17632570523000655336", "13583140 156 18043226025215187858", "13726171 33 18114752516999613908", "14866123 147 16973377868326645842", "17357779 13 17986665983641728752", "1813 80 17386288813266728413", "18219364 16 18339910546198580709", "18785283 64 18267586995291562752", "22182313 1 18340756062625405856", "23175994 123 18201165334268808518", "23559900 14 17968666028885970555", "238 59 17836036252915607692", "3286 77 18342463655432734243", "3524813 1 18335415734063761437", "6049 1 18335696139493310478", "621550 5 18263381238270215582", "6287921 2 18047197632854994908", "90316 7 17603586292743913549", "9862522 239 17690804142174524528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 812, 10, -2 }, { 303, 10, -2 }, { 18, 10, -1 }, { 62, 10, -2 }, { 151, 10, -2 }, { 93, 10, -2 }, { -311, 10, -2 }, { -172, 10, -2 }, { -63, 10, -2 }, { 35, 10, -2 }, { 52, 10, -2 }, { 139, 10, -2 }, { 238, 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 { 901853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 31, 71, 69, 42, 108, 133, 129, 105, 130, 103, 30, 95, 78, 55, 131, 50, 84, 111, 120, 39, 77, 99, 101, 65, 82, 66, 134, 85, 113, 76, 48, 17, 106, 15, 118, 59, 19, 94, 128, 139, 34, 89, 56, 102, 109, 57, 74, 110, 136, 52, 90, 47, 80, 124, 67, 63, 115, 36, 119, 104, 116, 8, 32, 137, 122, 83, 58, 88, 38, 64, 12, 81, 14, 127, 123, 141, 140, 96, 114, 107, 13, 135, 70, 35, 87, 24, 92, 132, 73, 45, 11, 126, 97, 54, 112, 44, 43, 27, 61, 79, 41, 142, 20, 40, 62, 49, 23, 75, 93, 6, 138, 98, 46, 60, 33, 91, 51, 125, 9, 29, 37, 117, 86, 25, 18, 26, 68, 5, 4, 16, 22, 28, 53, 10, 21, 3, 72, 121, 2, 7 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 0.54", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "39 0.37", "4 -0.55", "40 0.37", "5 -0.8", "6 -0.14", "7 0.12", "8 0.2", "9 0.09" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 6 7 10 11 14 15 rings", "6 9 13 16 17 19 20 rings" } } }, count { heavy-atom 22, 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 4 } } }