PC-Compounds ::= { { id { id cid 53245634 }, 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 }, element { br, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 36, 36, 36 }, aid2 { 34, 12, 15, 29, 35, 36, 9, 10, 12, 12, 13, 15, 29, 32, 59, 14, 37, 38, 11, 17, 15, 19, 16, 39, 40, 18, 41, 42, 22, 23, 20, 43, 24, 25, 21, 44, 21, 45, 46, 27, 47, 28, 48, 30, 49, 31, 50, 27, 28, 29, 51, 52, 34, 55, 34, 56, 33, 53, 54, 35, 57, 58, 60, 61, 62, 63, 64 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -3042, 10, -3 }, { 14737, 10, -4 }, { 34136, 10, -4 }, { -36384, 10, -4 }, { -73082, 10, -4 }, { 33366, 10, -4 }, { 2399, 10, -3 }, { -47953, 10, -4 }, { 3336, 10, -3 }, { 43457, 10, -4 }, { 4375, 10, -3 }, { 2342, 10, -3 }, { 13592, 10, -4 }, { 28113, 10, -4 }, { 33647, 10, -4 }, { 569, 10, -4 }, { 53328, 10, -4 }, { 1384, 10, -3 }, { 53611, 10, -4 }, { 6315, 10, -3 }, { 63293, 10, -4 }, { -10858, 10, -4 }, { -99, 10, -4 }, { 3336, 10, -4 }, { 11148, 10, -4 }, { -23623, 10, -4 }, { -22953, 10, -4 }, { -12194, 10, -4 }, { -36238, 10, -4 }, { -9857, 10, -4 }, { -2045, 10, -4 }, { -61229, 10, -4 }, { -66794, 10, -4 }, { -12547, 10, -4 }, { -67652, 10, -4 }, { -73915, 10, -4 }, { 43437, 10, -4 }, { 27126, 10, -4 }, { 12341, 10, -4 }, { 16625, 10, -4 }, { 34266, 10, -4 }, { 28744, 10, -4 }, { 53971, 10, -4 }, { 53905, 10, -4 }, { 70712, 10, -4 }, { 70924, 10, -4 }, { -10473, 10, -4 }, { 8655, 10, -4 }, { 5306, 10, -4 }, { 1922, 10, -3 }, { -31518, 10, -4 }, { -12516, 10, -4 }, { -67648, 10, -4 }, { -60957, 10, -4 }, { -17926, 10, -4 }, { -3968, 10, -4 }, { -60629, 10, -4 }, { -76768, 10, -4 }, { -4742, 10, -3 }, { -74105, 10, -4 }, { -577, 10, -2 }, { -78193, 10, -4 }, { -63959, 10, -4 }, { -80427, 10, -4 } }, y { { -17827, 10, -4 }, { -5356, 10, -4 }, { 31235, 10, -4 }, { 14058, 10, -4 }, { -16125, 10, -4 }, { -8756, 10, -4 }, { 13031, 10, -4 }, { 17786, 10, -4 }, { -23112, 10, -4 }, { -3435, 10, -4 }, { 1024, 10, -3 }, { -713, 10, -4 }, { 21605, 10, -4 }, { -31377, 10, -4 }, { 19181, 10, -4 }, { 20206, 10, -4 }, { -11575, 10, -4 }, { -28068, 10, -4 }, { 15692, 10, -4 }, { -6167, 10, -4 }, { 7467, 10, -4 }, { 15997, 10, -4 }, { 23116, 10, -4 }, { -34981, 10, -4 }, { -18102, 10, -4 }, { 17608, 10, -4 }, { 14697, 10, -4 }, { 21816, 10, -4 }, { 1626, 10, -3 }, { -31929, 10, -4 }, { -15049, 10, -4 }, { 16964, 10, -4 }, { 2789, 10, -4 }, { -21964, 10, -4 }, { -3012, 10, -4 }, { -222, 10, -2 }, { -26281, 10, -4 }, { -25095, 10, -4 }, { 18925, 10, -4 }, { 32138, 10, -4 }, { -30333, 10, -4 }, { -42016, 10, -4 }, { -22249, 10, -4 }, { 2633, 10, -3 }, { -12631, 10, -4 }, { 1169, 10, -3 }, { 13618, 10, -4 }, { 26486, 10, -4 }, { -42747, 10, -4 }, { -12671, 10, -4 }, { 11071, 10, -4 }, { 24178, 10, -4 }, { 23669, 10, -4 }, { 20676, 10, -4 }, { -37401, 10, -4 }, { -7279, 10, -4 }, { -3796, 10, -4 }, { 2711, 10, -4 }, { 20161, 10, -4 }, { 3254, 10, -4 }, { -352, 10, -3 }, { -3219, 10, -3 }, { -23179, 10, -4 }, { -16379, 10, -4 } }, z { { 14129, 10, -4 }, { -229, 10, -2 }, { -1791, 10, -4 }, { 22473, 10, -4 }, { -5114, 10, -4 }, { -9593, 10, -4 }, { -1223, 10, -3 }, { 2726, 10, -4 }, { -12409, 10, -4 }, { -104, 10, -3 }, { 1733, 10, -4 }, { -15425, 10, -4 }, { -17863, 10, -4 }, { -695, 10, -4 }, { -4136, 10, -4 }, { -10523, 10, -4 }, { 4798, 10, -4 }, { 2916, 10, -4 }, { 10107, 10, -4 }, { 13138, 10, -4 }, { 15793, 10, -4 }, { -17325, 10, -4 }, { 3103, 10, -4 }, { -3125, 10, -4 }, { 12297, 10, -4 }, { 3124, 10, -4 }, { -10501, 10, -4 }, { 9927, 10, -4 }, { 10232, 10, -4 }, { 218, 10, -4 }, { 1564, 10, -3 }, { 8379, 10, -4 }, { 8168, 10, -4 }, { 96, 10, -2 }, { -5898, 10, -4 }, { -17933, 10, -4 }, { -15338, 10, -4 }, { -21214, 10, -4 }, { -2843, 10, -3 }, { -17711, 10, -4 }, { 8298, 10, -4 }, { -3334, 10, -4 }, { 2969, 10, -4 }, { 12316, 10, -4 }, { 17501, 10, -4 }, { 2226, 10, -3 }, { -27921, 10, -4 }, { 8573, 10, -4 }, { -10467, 10, -4 }, { 17134, 10, -4 }, { -16108, 10, -4 }, { 20531, 10, -4 }, { 2564, 10, -4 }, { 1868, 10, -3 }, { -4586, 10, -4 }, { 22991, 10, -4 }, { 14404, 10, -4 }, { 12733, 10, -4 }, { -7121, 10, -4 }, { -12164, 10, -4 }, { -10461, 10, -4 }, { -16736, 10, -4 }, { -22369, 10, -4 }, { -24525, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C76C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889408, 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 { 50772, 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 { "11513181 2 18200040513127251751", "12156800 1 17546953863080154122", "12422481 6 18186814572922097216", "12596602 18 17775006735230237017", "12633257 1 18335421266725794456", "12645989 146 17978519628303035086", "12838863 1 18261382347638060211", "13140716 1 18261681449724522952", "13165054 235 18339907269777286767", "1361 2 18336834108606492795", "13692114 37 18271523186647151022", "13811026 1 18334293189059529683", "13947947 19 18260840318881352542", "14394314 77 18342179921757718961", "16067690 210 16485866687328201089", "20028762 73 18341614793432685919", "20715895 44 18410295834727919506", "20764821 26 18336556001132061924", "21033648 29 17988062501364825954", "21197605 99 18412263960362179854", "21304304 249 18041563542696730466", "392239 28 18341900649381306224", "4340502 62 18341897355141480704", "508706 21 17314244271486583517", "513532 50 18058179336598820934", "6004065 56 18410292553631465281", "6036956 94 17109323135036099493", "6371009 1 18408604777370009603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70839, 10, -2 }, { 1593, 10, -2 }, { 413, 10, -2 }, { 183, 10, -2 }, { 1793, 10, -2 }, { 181, 10, -2 }, { -26, 10, -2 }, { 51, 10, -2 }, { 223, 10, -2 }, { 5, 10, -2 }, { -28, 10, -2 }, { 35, 10, -2 }, { -14, 10, -2 }, { -109, 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 { 1508397, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 63, 58, 16, 95, 88, 53, 51, 22, 86, 71, 40, 112, 111, 25, 106, 28, 107, 67, 108, 48, 33, 113, 66, 105, 93, 109, 81, 56, 26, 98, 27, 61, 87, 50, 9, 29, 2, 82, 59, 72, 103, 20, 41, 96, 70, 38, 100, 30, 10, 75, 94, 101, 52, 85, 83, 42, 45, 44, 47, 55, 110, 69, 24, 43, 79, 84, 23, 21, 64, 3, 54, 39, 99, 60, 92, 91, 97, 46, 8, 4, 80, 15, 102, 17, 62, 78, 90, 65, 76, 35, 49, 74, 19, 68, 77, 5, 13, 37, 12, 7, 89, 32, 31, 73, 6, 18, 14, 36, 57, 104, 34, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.11", "10 0.12", "11 0.09", "12 0.69", "13 0.44", "14 0.14", "15 0.54", "16 -0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.3", "34 0.11", "35 0.28", "36 0.28", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "59 0.37", "6 -0.48", "7 -0.42", "8 -0.73", "9 0.3" } }, { 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 { 11, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "6 10 11 17 19 20 21 rings", "6 16 22 23 26 27 28 rings", "6 18 24 25 30 31 34 rings", "6 6 7 10 11 12 15 rings" } } }, count { heavy-atom 36, 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 } } }