PC-Compounds ::= { { id { id cid 60185141 }, 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, 71, 72 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 64, 22, 29, 33, 9, 13, 15, 10, 11, 22, 14, 18, 26, 22, 30, 63, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 14, 17, 14, 19, 43, 16, 44, 45, 20, 21, 46, 18, 25, 27, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 28, 57, 58, 59, 60, 29, 61, 29, 62, 31, 32, 34, 65, 35, 66, 67, 68, 69, 36, 70, 36, 71, 72 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 19, bottom 14, below 43, 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, 71, 72 }, conformers { { x { { 48485, 10, -4 }, { -31281, 10, -4 }, { -6225, 10, -4 }, { 27022, 10, -4 }, { -16628, 10, -4 }, { 23703, 10, -4 }, { -39236, 10, -4 }, { 2589, 10, -4 }, { 13069, 10, -4 }, { -3799, 10, -4 }, { -11298, 10, -4 }, { 8048, 10, -4 }, { 31816, 10, -4 }, { 21427, 10, -4 }, { 29166, 10, -4 }, { 43879, 10, -4 }, { 1795, 10, -4 }, { 11912, 10, -4 }, { 3587, 10, -3 }, { 46619, 10, -4 }, { 49623, 10, -4 }, { -29383, 10, -4 }, { 60516, 10, -4 }, { 62497, 10, -4 }, { -1126, 10, -3 }, { 36517, 10, -4 }, { 953, 10, -3 }, { -13759, 10, -4 }, { -351, 10, -3 }, { -5325, 10, -3 }, { -6166, 10, -3 }, { -58656, 10, -4 }, { 4692, 10, -4 }, { -75476, 10, -4 }, { -72472, 10, -4 }, { -80882, 10, -4 }, { 1036, 10, -3 }, { 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10, -4 }, { -1091, 10, -4 }, { 27045, 10, -4 }, { 33202, 10, -4 }, { 14631, 10, -4 }, { 33272, 10, -4 }, { 37126, 10, -4 }, { -22774, 10, -4 }, { -29087, 10, -4 }, { -41925, 10, -4 }, { -36123, 10, -4 }, { -45541, 10, -4 }, { 1394, 10, -3 }, { 11578, 10, -4 }, { 1754, 10, -3 }, { -67662, 10, -4 }, { 12815, 10, -4 }, { 18778, 10, -4 }, { 16415, 10, -4 }, { 27474, 10, -4 }, { 15271, 10, -4 }, { 7231, 10, -4 }, { 23783, 10, -4 }, { 16798, 10, -4 }, { -441, 10, -4 }, { -897, 10, -4 }, { 12172, 10, -4 }, { 28719, 10, -4 }, { 12996, 10, -4 }, { -11705, 10, -4 }, { 3195, 10, -4 }, { 34712, 10, -4 }, { 19036, 10, -4 }, { 30062, 10, -4 }, { 41804, 10, -4 }, { 26013, 10, -4 }, { 41926, 10, -4 }, { 47801, 10, -4 }, { 31611, 10, -4 }, { -15639, 10, -4 }, { -37116, 10, -4 }, { -2222, 10, -3 }, { -33152, 10, -4 }, { -48835, 10, -4 }, { -3909, 10, -3 }, { 1005, 10, -3 }, { 3562, 10, -4 }, { 8765, 10, -4 }, { 19532, 10, -4 }, { -77462, 10, -4 }, { -68736, 10, -4 }, { -65037, 10, -4 }, { 10976, 10, -4 }, { 21581, 10, -4 }, { 17379, 10, -4 } }, z { { 26754, 10, -4 }, { -16981, 10, -4 }, { -9872, 10, -4 }, { 8147, 10, -4 }, { -374, 10, -4 }, { 3875, 10, -4 }, { 4407, 10, -4 }, { 5834, 10, -4 }, { 12675, 10, -4 }, { -7077, 10, -4 }, { 12576, 10, -4 }, { 4198, 10, -4 }, { 10233, 10, -4 }, { 6236, 10, -4 }, { -5572, 10, -4 }, { -8234, 10, -4 }, { 301, 10, -4 }, { 238, 10, -4 }, { 24887, 10, -4 }, { -22369, 10, -4 }, { 383, 10, -4 }, { -5252, 10, -4 }, { -2146, 10, -3 }, { -679, 10, -3 }, { -3293, 10, -4 }, { 3854, 10, -4 }, { -3137, 10, -4 }, { -6688, 10, -4 }, { -6594, 10, -4 }, { 2917, 10, -4 }, { 13791, 10, -4 }, { -9427, 10, -4 }, { -959, 10, -3 }, { 12323, 10, -4 }, { -10896, 10, -4 }, { -21, 10, -4 }, { 11418, 10, -4 }, { 23518, 10, -4 }, { -16042, 10, -4 }, { -9629, 10, -4 }, { 19978, 10, -4 }, { 16612, 10, -4 }, { 4207, 10, -4 }, { -12903, 10, -4 }, { -7244, 10, -4 }, { -6839, 10, -4 }, { 27394, 10, -4 }, { 31984, 10, -4 }, { -25272, 10, -4 }, { -29816, 10, -4 }, { 10685, 10, -4 }, { 702, 10, -4 }, { -24454, 10, -4 }, { -28102, 10, -4 }, { -5627, 10, -4 }, { -2632, 10, -4 }, { -3473, 10, -4 }, { 11268, 10, -4 }, { 639, 10, -3 }, { -6143, 10, -4 }, { -2925, 10, -4 }, { -9416, 10, -4 }, { 13716, 10, -4 }, { 36041, 10, -4 }, { 23465, 10, -4 }, { -18305, 10, -4 }, { -1247, 10, -3 }, { 506, 10, -4 }, { -16958, 10, -4 }, { 2079, 10, -3 }, { -20503, 10, -4 }, { -1165, 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 "03965A3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1060896, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66152, 10, -3 } }, { urn { label "Fingerprint", name 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27 18339935899891825733", "21781055 127 18201726107143719272", "22149856 69 18341900633261967801", "22311459 1 18195529190362776903", "239999 70 18042967580200790995", "24771750 20 18337400356989737958", "27425 322 18199752603519561012", "3103668 31 17907583875938921375", "3178227 256 18267584606852032771", "3388396 114 16315580249411036908", "3411729 13 17822013120612899640", "45377200 153 16271358747547361557", "46194498 28 18115587028743832253", "57527293 21 17749100110954644833", "6058803 2 17699019379529929449", "6609424 69 17168697532140643628", "9658208 31 18128533950022857592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70333, 10, -2 }, { 1618, 10, -2 }, { 741, 10, -2 }, { 175, 10, -2 }, { 2794, 10, -2 }, { 161, 10, -1 }, { 39, 10, -2 }, { -2574, 10, -2 }, { -125, 10, -2 }, { -582, 10, -2 }, { -429, 10, -2 }, { -186, 10, -2 }, { -93, 10, -2 }, { -239, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1533384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3851, 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, 31, 27, 34, 6, 13, 20, 24, 21, 7, 18, 29, 10, 3, 4, 8, 25, 28, 5, 16, 15, 9, 23, 17, 33, 32, 11, 26, 12, 30, 2, 22, 14, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "40", "1 -0.68", "10 0.22", "11 0.22", "12 -0.16", "13 0.45", "14 -0.33", "15 0.27", "18 -0.15", "19 0.28", "2 -0.57", "22 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.12", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.81", "5 -0.51", "57 0.15", "6 0.05", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.15", "66 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "8 0.16", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "4 5 8 10 11 rings", "5 16 20 21 23 24 rings", "5 6 12 14 17 18 rings", "6 17 18 25 27 28 29 rings", "6 30 31 32 34 35 36 rings", "6 4 8 9 12 13 14 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }