PC-Compounds ::= { { id { id cid 10391477 }, 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, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 20, 20, 26, 18, 55, 21, 60, 23, 61, 25, 62, 30, 35, 29, 63, 32, 36, 34, 67, 12, 13, 16, 37, 14, 18, 38, 15, 19, 39, 17, 40, 41, 17, 22, 42, 43, 24, 44, 45, 27, 28, 21, 46, 23, 47, 29, 48, 25, 49, 30, 50, 26, 51, 31, 52, 32, 53, 33, 54, 30, 56, 57, 58, 34, 34, 59, 64, 65, 66, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 19, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 21, bottom 2, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 20, bottom 23, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 21, bottom 25, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 26, bottom 23, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 31, bottom 25, below 52, parity counterclockwise, type tetrahedral } }, 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 { { -19634, 10, -4 }, { -41263, 10, -4 }, { -16035, 10, -4 }, { -48203, 10, -4 }, { -5, 10, 0 }, { -55948, 10, -4 }, { 49471, 10, -4 }, { 48928, 10, -4 }, { 15163, 10, -4 }, { 31322, 10, -4 }, { -839, 10, -4 }, { -3744, 10, -4 }, { 9055, 10, -4 }, { 9409, 10, -4 }, { 1979, 10, -3 }, { -13749, 10, -4 }, { 19858, 10, -4 }, { -13804, 10, -4 }, { 15047, 10, -4 }, { -31712, 10, -4 }, { -37648, 10, -4 }, { 29598, 10, -4 }, { -431, 10, -2 }, { 30013, 10, -4 }, { -52645, 10, -4 }, { -4596, 10, -3 }, { 12357, 10, -4 }, { 23108, 10, -4 }, { 3954, 10, -3 }, { 39799, 10, -4 }, { -55602, 10, -4 }, { 17819, 10, -4 }, { 28574, 10, -4 }, { 25929, 10, -4 }, { 61437, 10, -4 }, { 367, 10, -3 }, { 3649, 10, -4 }, { -7788, 10, -4 }, { 3284, 10, -4 }, { 7539, 10, -4 }, { 13461, 10, -4 }, { -20537, 10, -4 }, { -11398, 10, -4 }, { -9807, 10, -4 }, { -23397, 10, -4 }, { -2939, 10, -3 }, { -30228, 10, -4 }, { 29538, 10, -4 }, { -34843, 10, -4 }, { 30206, 10, -4 }, { -61932, 10, -4 }, { -37648, 10, -4 }, { 6041, 10, -4 }, { 25342, 10, -4 }, { -22251, 10, -4 }, { -59108, 10, -4 }, { -64284, 10, -4 }, { -5069, 10, -3 }, { 3489, 10, -3 }, { -44285, 10, -4 }, { -5708, 10, -3 }, { -63217, 10, -4 }, { 54791, 10, -4 }, { 68283, 10, -4 }, { 66261, 10, -4 }, { 59262, 10, -4 }, { 36627, 10, -4 }, { 2931, 10, -4 }, { -5404, 10, -4 }, { 4608, 10, -4 } }, y { { 2798, 10, -4 }, { 7471, 10, -4 }, { -36535, 10, -4 }, { 16397, 10, -4 }, { -9321, 10, -4 }, { -23741, 10, -4 }, { -37385, 10, -4 }, { -12861, 10, -4 }, { 4815, 10, -3 }, { 52088, 10, -4 }, { -2997, 10, -4 }, { -18195, 10, -4 }, { 987, 10, -4 }, { -25848, 10, -4 }, { -9428, 10, -4 }, { 53, 10, -2 }, { -22037, 10, -4 }, { -22656, 10, -4 }, { 14782, 10, -4 }, { 10122, 10, -4 }, { 7064, 10, -4 }, { -666, 10, -3 }, { -7218, 10, -4 }, { -31257, 10, -4 }, { -9875, 10, -4 }, { -6045, 10, -4 }, { 25283, 10, -4 }, { 16649, 10, -4 }, { -15951, 10, -4 }, { -28226, 10, -4 }, { -7136, 10, -4 }, { 37869, 10, -4 }, { 29235, 10, -4 }, { 39845, 10, -4 }, { -36778, 10, -4 }, { 56111, 10, -4 }, { -786, 10, -4 }, { -20934, 10, -4 }, { 1544, 10, -4 }, { -36629, 10, -4 }, { -23946, 10, -4 }, { 2977, 10, -4 }, { 15978, 10, -4 }, { -20881, 10, -4 }, { -17658, 10, -4 }, { 20829, 10, -4 }, { 8403, 10, -4 }, { 2855, 10, -4 }, { -14431, 10, -4 }, { -40932, 10, -4 }, { -423, 10, -3 }, { -1285, 10, -3 }, { 23809, 10, -4 }, { 8487, 10, -4 }, { -39238, 10, -4 }, { -1739, 10, -3 }, { -612, 10, -4 }, { -3849, 10, -4 }, { 30631, 10, -4 }, { 25297, 10, -4 }, { -2681, 10, -4 }, { -25081, 10, -4 }, { -20536, 10, -4 }, { -44476, 10, -4 }, { -2701, 10, -3 }, { -38763, 10, -4 }, { 5157, 10, -3 }, { 63893, 10, -4 }, { 49996, 10, -4 }, { 60902, 10, -4 } }, z { { -877, 10, -4 }, { 7693, 10, -4 }, { 21527, 10, -4 }, { -18729, 10, -4 }, { -29211, 10, -4 }, { -531, 10, -3 }, { -10999, 10, -4 }, { -24052, 10, -4 }, { -10713, 10, -4 }, { 1156, 10, -3 }, { 12692, 10, -4 }, { 12396, 10, -4 }, { 1234, 10, -4 }, { 14422, 10, -4 }, { -1879, 10, -4 }, { 11716, 10, -4 }, { 4309, 10, -4 }, { 23052, 10, -4 }, { 3988, 10, -4 }, { -2635, 10, -4 }, { -16374, 10, -4 }, { -11606, 10, -4 }, { -16912, 10, -4 }, { 1263, 10, -4 }, { -5265, 10, -4 }, { 8012, 10, -4 }, { -4696, 10, -4 }, { 15141, 10, -4 }, { -1468, 10, -3 }, { -8176, 10, -4 }, { 19792, 10, -4 }, { -2182, 10, -4 }, { 17654, 10, -4 }, { 8994, 10, -4 }, { -3258, 10, -4 }, { -7892, 10, -4 }, { 22474, 10, -4 }, { 2542, 10, -4 }, { -8108, 10, -4 }, { 13637, 10, -4 }, { 24445, 10, -4 }, { 19965, 10, -4 }, { 12556, 10, -4 }, { 331, 10, -2 }, { 22403, 10, -4 }, { -2055, 10, -4 }, { -24329, 10, -4 }, { -16879, 10, -4 }, { -16666, 10, -4 }, { 6239, 10, -4 }, { -6769, 10, -4 }, { 9782, 10, -4 }, { -13418, 10, -4 }, { 21952, 10, -4 }, { 28499, 10, -4 }, { 21257, 10, -4 }, { 18357, 10, -4 }, { 29019, 10, -4 }, { 26388, 10, -4 }, { -18836, 10, -4 }, { -29814, 10, -4 }, { 999, 10, -4 }, { -25206, 10, -4 }, { -6926, 10, -4 }, { -4318, 10, -4 }, { 7284, 10, -4 }, { 19695, 10, -4 }, { -15537, 10, -4 }, { -823, 10, -3 }, { 1905, 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 "009E8FB500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1282144, 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 { 9143, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10169797 241 18115875263983691323", "11045515 52 18196097646743125560", "11297750 10 17825696553122098010", "11331351 85 17558564516732561410", "12342043 65 17896909671154074755", "12788726 201 17903359200109219570", "13149001 5 18335995219726025786", "133893 2 18129962172619448376", "13590594 115 18268997496494329208", "14251757 5 17832704574007325285", "14347329 18 16805605828743602279", "14739800 52 13984660412145221159", "15775530 1 18046081602836052002", "15815584 197 17685163453838775552", "19309040 13 17840895141645418905", "19319366 153 17770209771977248149", "20775438 99 18123453128303288007", "21033648 144 17684075165045394725", "22182313 1 18044104668234085435", "22393880 68 18188479191152285799", "23536364 44 18117286847829276607", "23559900 14 18262530306638931083", "23929065 36 17833534710345862314", "283562 15 17831310398011725890", "4015057 19 18410301306600566202", "4017518 198 17984408910231157776", "5080951 261 17338707159838793626", "5081480 168 18342186548258721101", "6669772 16 18268993270689439684" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68217, 10, -2 }, { 1167, 10, -2 }, { 676, 10, -2 }, { 22, 10, -1 }, { 937, 10, -2 }, { 942, 10, -2 }, { 29, 10, -2 }, { -1013, 10, -2 }, { 525, 10, -2 }, { -975, 10, -2 }, { -52, 10, -2 }, { 148, 10, -2 }, { -69, 10, -2 }, { 288, 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 { 1456849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 62, 32, 55, 65, 16, 30, 31, 50, 38, 67, 58, 61, 7, 10, 6, 21, 47, 12, 46, 42, 22, 37, 63, 59, 52, 15, 17, 4, 27, 66, 13, 19, 9, 34, 29, 20, 53, 5, 35, 14, 3, 56, 44, 51, 60, 25, 11, 33, 26, 2, 36, 41, 45, 18, 43, 57, 54, 28, 40, 64, 39, 8, 23, 49, 48 } } } } }, 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 -0.56", "10 -0.53", "13 0.29", "14 0.14", "15 -0.14", "16 0.28", "17 -0.14", "18 0.28", "19 -0.14", "2 -0.56", "20 0.56", "21 0.28", "22 -0.15", "23 0.28", "24 -0.15", "25 0.28", "26 0.28", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 0.08", "32 0.08", "33 -0.15", "34 0.08", "35 0.28", "36 0.28", "4 -0.68", "48 0.15", "5 -0.68", "50 0.15", "53 0.15", "54 0.15", "55 0.4", "59 0.15", "6 -0.68", "60 0.4", "61 0.4", "62 0.4", "63 0.45", "67 0.45", "7 -0.36", "8 -0.53", "9 -0.36" } }, { 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 { 9, 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 { "18", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 11 12 13 14 15 17 rings", "6 15 17 22 24 29 30 rings", "6 19 27 28 32 33 34 rings", "6 2 20 21 23 25 26 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }