PC-Compounds ::= { { id { id cid 24881406 }, 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 }, element { br, o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34 }, aid2 { 32, 18, 58, 17, 22, 10, 62, 8, 19, 25, 17, 21, 50, 9, 24, 22, 60, 12, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 22, 45, 46, 19, 20, 47, 48, 49, 29, 30, 26, 27, 24, 26, 28, 25, 51, 52, 31, 53, 31, 54, 32, 55, 33, 56, 57, 34, 34, 59, 61 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 20, below 47, parity any, 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 }, conformers { { x { { -21302, 10, -4 }, { 23268, 10, -4 }, { -5896, 10, -4 }, { -67474, 10, -4 }, { -59881, 10, -4 }, { 36569, 10, -4 }, { 6187, 10, -4 }, { 48868, 10, -4 }, { 49896, 10, -4 }, { -60394, 10, -4 }, { -34205, 10, -4 }, { -47414, 10, -4 }, { -30439, 10, -4 }, { -51342, 10, -4 }, { -17454, 10, -4 }, { -64656, 10, -4 }, { -5213, 10, -4 }, { 28039, 10, -4 }, { 32364, 10, -4 }, { 17136, 10, -4 }, { 19431, 10, -4 }, { -6439, 10, -3 }, { 35225, 10, -4 }, { 38052, 10, -4 }, { 29394, 10, -4 }, { 22168, 10, -4 }, { 2975, 10, -3 }, { 45542, 10, -4 }, { 5084, 10, -4 }, { 19135, 10, -4 }, { 42805, 10, -4 }, { -4968, 10, -4 }, { 9083, 10, -4 }, { -2968, 10, -4 }, { -26496, 10, -4 }, { -35161, 10, -4 }, { -4631, 10, -3 }, { -55353, 10, -4 }, { -29447, 10, -4 }, { -38501, 10, -4 }, { -43454, 10, -4 }, { -52099, 10, -4 }, { -18442, 10, -4 }, { -15634, 10, -4 }, { -72724, 10, -4 }, { -67226, 10, -4 }, { 36816, 10, -4 }, { 40687, 10, -4 }, { 24322, 10, -4 }, { 5045, 10, -4 }, { 19287, 10, -4 }, { 1451, 10, -3 }, { 27754, 10, -4 }, { 55787, 10, -4 }, { 3457, 10, -4 }, { 28474, 10, -4 }, { 50837, 10, -4 }, { 1926, 10, -3 }, { 10643, 10, -4 }, { -58911, 10, -4 }, { -10696, 10, -4 }, { -50468, 10, -4 } }, y { { 18521, 10, -4 }, { 51573, 10, -4 }, { -19474, 10, -4 }, { 5497, 10, -4 }, { 30321, 10, -4 }, { 16953, 10, -4 }, { -39604, 10, -4 }, { 15124, 10, -4 }, { 2303, 10, -4 }, { 19682, 10, -4 }, { -25234, 10, -4 }, { -17631, 10, -4 }, { -32267, 10, -4 }, { -10852, 10, -4 }, { -40234, 10, -4 }, { -3424, 10, -4 }, { -31671, 10, -4 }, { 39348, 10, -4 }, { 2995, 10, -3 }, { 33562, 10, -4 }, { -35387, 10, -4 }, { 7598, 10, -4 }, { -17717, 10, -4 }, { -3798, 10, -4 }, { 5388, 10, -4 }, { -21868, 10, -4 }, { -44757, 10, -4 }, { -27087, 10, -4 }, { 2944, 10, -3 }, { 32347, 10, -4 }, { -40608, 10, -4 }, { 24106, 10, -4 }, { 27012, 10, -4 }, { 22891, 10, -4 }, { -18182, 10, -4 }, { -32724, 10, -4 }, { -10169, 10, -4 }, { -24542, 10, -4 }, { -24819, 10, -4 }, { -39093, 10, -4 }, { -3833, 10, -4 }, { -18385, 10, -4 }, { -47771, 10, -4 }, { -45523, 10, -4 }, { -10369, 10, -4 }, { 832, 10, -4 }, { 41831, 10, -4 }, { 34406, 10, -4 }, { 28539, 10, -4 }, { -4963, 10, -3 }, { 4801, 10, -4 }, { -14265, 10, -4 }, { -55324, 10, -4 }, { -24081, 10, -4 }, { 3046, 10, -3 }, { 35506, 10, -4 }, { -47905, 10, -4 }, { 56845, 10, -4 }, { 2606, 10, -3 }, { 21903, 10, -4 }, { 18748, 10, -4 }, { 30054, 10, -4 } }, z { { 319, 10, -4 }, { 9395, 10, -4 }, { -4137, 10, -4 }, { -7723, 10, -4 }, { 4, 10, -4 }, { 10536, 10, -4 }, { -4266, 10, -4 }, { 5467, 10, -4 }, { 2137, 10, -4 }, { 9108, 10, -4 }, { 3636, 10, -4 }, { 2232, 10, -4 }, { -9439, 10, -4 }, { 1539, 10, -3 }, { -8226, 10, -4 }, { 14379, 10, -4 }, { -5222, 10, -4 }, { 3741, 10, -4 }, { 15117, 10, -4 }, { -4998, 10, -4 }, { -16, 10, -2 }, { 399, 10, -3 }, { 3089, 10, -4 }, { 5212, 10, -4 }, { 10595, 10, -4 }, { 468, 10, -4 }, { -1044, 10, -4 }, { 3643, 10, -4 }, { 687, 10, -4 }, { -1875, 10, -3 }, { 1577, 10, -4 }, { -7378, 10, -4 }, { -26816, 10, -4 }, { -21128, 10, -4 }, { 6845, 10, -4 }, { 11596, 10, -4 }, { -5715, 10, -4 }, { -847, 10, -4 }, { -17431, 10, -4 }, { -12381, 10, -4 }, { 18355, 10, -4 }, { 23322, 10, -4 }, { -321, 10, -4 }, { -17659, 10, -4 }, { 11758, 10, -4 }, { 24151, 10, -4 }, { -2352, 10, -4 }, { 20708, 10, -4 }, { 22441, 10, -4 }, { -5596, 10, -4 }, { 14395, 10, -4 }, { -16, 10, -4 }, { -2635, 10, -4 }, { 5705, 10, -4 }, { 11389, 10, -4 }, { -2332, 10, -3 }, { 2018, 10, -4 }, { 2273, 10, -4 }, { -37522, 10, -4 }, { 18885, 10, -4 }, { -27552, 10, -4 }, { -2419, 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 "017BA8FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684839, 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 { 60896, 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 { "10049733 57 18263934242145048385", "10653451 467 17974283219434492445", "11059048 146 17254286033749382910", "11399939 17 18337967691968131181", "11513181 2 17698168692516082078", "11756154 67 18121788231401215294", "12422481 6 18041274478497249989", "12677640 9 17911239408673114193", "12788726 201 15162358664460869910", "13111901 51 18124874810048873119", "13561361 72 18118678820917823947", "1361 2 18411135788612491873", "13947930 73 17899957366756120786", "14020679 6 17749677393251597187", "14295345 954 18337395916441680193", "14784336 7 16541290195642637903", "14790565 3 17979635967833099162", "15297060 5 17838909475016088016", "15320467 1 18412543215082995363", "15406563 185 17625849392861503069", "21133410 38 18127688455719877671", "241686 156 18411423938369371897", "245318 6 18047762777858646423", "338550 245 18263648527207668661", "373842 8 18408890607855131827", "4144715 1 18187378657417505739", "437795 96 18334007281924073693", "4435113 14 17894926143508010665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65726, 10, -2 }, { 1369, 10, -2 }, { 804, 10, -2 }, { 153, 10, -2 }, { 2479, 10, -2 }, { 12, 10, -1 }, { -67, 10, -2 }, { -11, 10, -2 }, { 57, 10, -1 }, { -663, 10, -2 }, { -127, 10, -2 }, { 13, 10, -2 }, { -145, 10, -2 }, { 14, 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 { 1363821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 47, 41, 77, 37, 59, 38, 26, 17, 64, 13, 49, 79, 51, 71, 80, 63, 23, 25, 15, 36, 20, 46, 78, 55, 72, 2, 12, 50, 58, 18, 22, 74, 81, 34, 27, 33, 56, 32, 42, 30, 45, 14, 73, 57, 31, 75, 82, 68, 11, 6, 44, 61, 66, 8, 76, 52, 69, 48, 29, 16, 62, 54, 70, 60, 4, 21, 24, 5, 28, 40, 7, 35, 9, 53, 39, 65, 19, 67, 43, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.11", "10 -0.39", "15 0.06", "16 0.06", "17 0.57", "18 0.42", "19 0.26", "2 -0.68", "20 -0.14", "21 0.12", "22 0.57", "23 0.05", "24 0.17", "25 -0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.44", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 0.31", "60 0.37", "61 0.15", "62 0.4", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 14, 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 { "12", "1 1 hydrophobe", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 11 13 15 hydrophobe", "3 12 14 16 hydrophobe", "5 6 8 9 24 25 rings", "6 20 29 30 32 33 34 rings", "6 21 23 26 27 28 31 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }