PC-Compound ::= { id { id cid 60210741 }, 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 }, element { cl, s, o, o, n, n, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33 }, aid2 { 27, 20, 25, 18, 50, 31, 12, 13, 16, 14, 15, 17, 20, 23, 24, 17, 22, 20, 21, 48, 21, 22, 31, 60, 61, 14, 34, 35, 15, 36, 37, 40, 41, 38, 39, 18, 42, 43, 19, 44, 45, 21, 46, 47, 28, 26, 27, 25, 49, 31, 29, 30, 32, 51, 52, 53, 33, 54, 55, 56, 57, 33, 58, 59 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 2, top 7, bottom 9, 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 }, conformers { { x { { 14215, 10, -4 }, { 35414, 10, -4 }, { -97005, 10, -4 }, { 6532, 10, -3 }, { -60824, 10, -4 }, { -3391, 10, -3 }, { 33181, 10, -4 }, { -18882, 10, -4 }, { 12418, 10, -4 }, { 4556, 10, -4 }, { 57695, 10, -4 }, { -57613, 10, -4 }, { -49644, 10, -4 }, { -45093, 10, -4 }, { -36849, 10, -4 }, { -73103, 10, -4 }, { -20914, 10, -4 }, { -85334, 10, -4 }, { -10857, 10, -4 }, { 2594, 10, -3 }, { 1806, 10, -4 }, { -6097, 10, -4 }, { 29661, 10, -4 }, { 43982, 10, -4 }, { 46406, 10, -4 }, { 34903, 10, -4 }, { 20942, 10, -4 }, { -3456, 10, -4 }, { 31426, 10, -4 }, { 44272, 10, -4 }, { 57269, 10, -4 }, { 17466, 10, -4 }, { 22709, 10, -4 }, { -56035, 10, -4 }, { -65793, 10, -4 }, { -51963, 10, -4 }, { -47888, 10, -4 }, { -287, 10, -2 }, { -37961, 10, -4 }, { -47101, 10, -4 }, { -42601, 10, -4 }, { -73357, 10, -4 }, { -73833, 10, -4 }, { -85601, 10, -4 }, { -85709, 10, -4 }, { -12716, 10, -4 }, { 26663, 10, -4 }, { 1081, 10, -3 }, { 49713, 10, -4 }, { -104657, 10, -4 }, { -10845, 10, -4 }, { 6492, 10, -4 }, { -4049, 10, -4 }, { 35397, 10, -4 }, { 48834, 10, -4 }, { 52531, 10, -4 }, { 38956, 10, -4 }, { 10677, 10, -4 }, { 1999, 10, -3 }, { 50987, 10, -4 }, { 64871, 10, -4 } }, y { { 1469, 10, -4 }, { 23659, 10, -4 }, { 14006, 10, -4 }, { 27562, 10, -4 }, { 6974, 10, -4 }, { 1066, 10, -4 }, { 1643, 10, -4 }, { -15722, 10, -4 }, { 1131, 10, -3 }, { -10579, 10, -4 }, { 40764, 10, -4 }, { 338, 10, -3 }, { 14393, 10, -4 }, { -5399, 10, -4 }, { 5989, 10, -4 }, { 149, 10, -2 }, { -2998, 10, -4 }, { 5924, 10, -4 }, { 6385, 10, -4 }, { 7969, 10, -4 }, { 1986, 10, -4 }, { -18789, 10, -4 }, { -10857, 10, -4 }, { 9148, 10, -4 }, { 20521, 10, -4 }, { -22175, 10, -4 }, { -12259, 10, -4 }, { -32768, 10, -4 }, { -34894, 10, -4 }, { -21006, 10, -4 }, { 29673, 10, -4 }, { -24978, 10, -4 }, { -36295, 10, -4 }, { 12399, 10, -4 }, { -2243, 10, -4 }, { 17021, 10, -4 }, { 23773, 10, -4 }, { 12172, 10, -4 }, { -2567, 10, -4 }, { -15191, 10, -4 }, { -7051, 10, -4 }, { 22753, 10, -4 }, { 20207, 10, -4 }, { -1276, 10, -4 }, { 452, 10, -4 }, { 16605, 10, -4 }, { 1875, 10, -4 }, { 19359, 10, -4 }, { 5206, 10, -4 }, { 8031, 10, -4 }, { -3584, 10, -3 }, { -33679, 10, -4 }, { -39559, 10, -4 }, { -43819, 10, -4 }, { -30669, 10, -4 }, { -14171, 10, -4 }, { -17596, 10, -4 }, { -26245, 10, -4 }, { -46198, 10, -4 }, { 42325, 10, -4 }, { 47838, 10, -4 } }, z { { 24432, 10, -4 }, { -14062, 10, -4 }, { 4977, 10, -4 }, { 10991, 10, -4 }, { 4704, 10, -4 }, { -2822, 10, -4 }, { 1009, 10, -4 }, { -10051, 10, -4 }, { -718, 10, -3 }, { -12276, 10, -4 }, { -635, 10, -3 }, { -9165, 10, -4 }, { 10656, 10, -4 }, { -9802, 10, -4 }, { 10672, 10, -4 }, { 5236, 10, -4 }, { -6049, 10, -4 }, { 4248, 10, -4 }, { -4927, 10, -4 }, { -10285, 10, -4 }, { -8205, 10, -4 }, { -12964, 10, -4 }, { 5582, 10, -4 }, { 5395, 10, -4 }, { -1166, 10, -4 }, { -663, 10, -4 }, { 16379, 10, -4 }, { -17428, 10, -4 }, { 3889, 10, -4 }, { -12247, 10, -4 }, { 1854, 10, -4 }, { 20933, 10, -4 }, { 14686, 10, -4 }, { -15238, 10, -4 }, { -13789, 10, -4 }, { 21049, 10, -4 }, { 5216, 10, -4 }, { 14606, 10, -4 }, { 17458, 10, -4 }, { -5268, 10, -4 }, { -2036, 10, -3 }, { -2435, 10, -4 }, { 14829, 10, -4 }, { 12498, 10, -4 }, { -5212, 10, -4 }, { -1833, 10, -4 }, { -19361, 10, -4 }, { -1218, 10, -4 }, { 13683, 10, -4 }, { 4422, 10, -4 }, { -24893, 10, -4 }, { -21901, 10, -4 }, { -8871, 10, -4 }, { -875, 10, -4 }, { -14684, 10, -4 }, { -10045, 10, -4 }, { -21178, 10, -4 }, { 29327, 10, -4 }, { 18221, 10, -4 }, { -13808, 10, -4 }, { -5153, 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 "0396BE3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1201994, 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 { 71189, 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 { "10554248 39 18058157342229469573", "10906281 52 18043254750710785796", "11112241 14 18113902692978176849", "1200032 147 18343306984866682834", "12596602 18 18410296917549807867", "12788726 201 17131843053138728640", "13533116 47 18041565728793048459", "13540713 5 18199449091023436974", "13726171 33 17346334673368456288", "13955234 65 18115018607123564234", "14675020 138 15864066564158287817", "15001296 14 18411982442678350351", "15238133 3 17632566163609018778", "15392192 104 17386587867766225117", "1577012 14 18131066044377501829", "15840311 113 18410015433266088581", "17349148 13 18199739268310140655", "19319366 153 18409160035121484498", "1979834 28 17676209078344383044", "20505436 4 18342736359770261470", "20511986 3 18271515472859344605", "21130935 74 18261117332120389331", "21421861 104 18262224552655077602", "244849 19 16806987884489069111", "3178227 256 18040428881415267946", "3411729 13 18410857672247458974", "394071 54 18113616785505889845", "4073 2 18261960747295337107", "4093350 32 18411140208307905867", "4340502 62 17676486167895551665", "4516262 110 18409161147196735085", "4874694 18 18040432227200196275", "58260988 587 18260550030979877762", "70251023 43 18192716635824566530", "8509985 295 17632003148888287579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63824, 10, -2 }, { 1855, 10, -2 }, { 409, 10, -2 }, { 175, 10, -2 }, { 4574, 10, -2 }, { 7, 10, -1 }, { 5, 10, -1 }, { -1692, 10, -2 }, { 348, 10, -2 }, { -907, 10, -2 }, { -1, 10, -2 }, { -75, 10, -2 }, { 82, 10, -2 }, { -167, 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 { 1338953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 79, 96, 97, 82, 86, 93, 43, 95, 88, 64, 28, 72, 17, 110, 61, 100, 77, 62, 15, 83, 39, 69, 108, 60, 36, 29, 90, 32, 115, 40, 106, 78, 42, 103, 114, 101, 99, 23, 87, 81, 68, 66, 63, 25, 7, 18, 51, 112, 34, 107, 102, 89, 16, 74, 50, 116, 14, 70, 24, 65, 56, 94, 30, 91, 53, 55, 75, 33, 21, 113, 109, 20, 35, 11, 104, 48, 92, 27, 41, 6, 19, 76, 49, 12, 84, 80, 45, 38, 85, 4, 111, 52, 13, 105, 8, 22, 46, 57, 2, 71, 9, 31, 47, 73, 59, 44, 37, 98, 54, 58, 26, 10, 3, 67, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.18", "10 -0.62", "11 -0.8", "12 0.27", "13 0.27", "14 0.37", "15 0.37", "16 0.27", "17 0.41", "18 0.28", "19 -0.15", "2 -0.33", "20 0.97", "21 0.41", "22 0.48", "23 0.1", "24 -0.05", "25 0.12", "26 -0.14", "27 0.18", "28 0.14", "29 -0.15", "3 -0.68", "30 0.14", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "46 0.15", "48 0.4", "49 0.15", "5 -0.81", "50 0.4", "54 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.37", "61 0.37", "7 -0.57", "8 -0.62", "9 -0.87" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 cation", "1 9 donor", "3 8 10 22 cation", "3 9 10 21 cation", "5 2 7 20 24 25 rings", "6 23 26 27 29 32 33 rings", "6 5 6 12 13 14 15 rings", "6 8 10 17 19 21 22 rings" } } }, count { heavy-atom 33, 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 } }