PC-Compounds ::= { { id { id cid 49789314 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 31, 33, 8, 9, 12, 10, 11, 13, 20, 21, 22, 21, 26, 24, 31, 54, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 14, 15, 44, 45, 46, 18, 47, 19, 48, 17, 18, 19, 20, 23, 49, 50, 51, 24, 25, 26, 24, 52, 27, 28, 53, 29, 55, 30, 56, 32, 33, 32, 57, 34, 58, 35, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, 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 { { 439, 10, -3 }, { 30945, 10, -4 }, { -50128, 10, -4 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10, -4 }, { 48713, 10, -4 }, { 48642, 10, -4 }, { 38503, 10, -4 }, { 16567, 10, -4 }, { 31643, 10, -4 }, { 28015, 10, -4 }, { 8815, 10, -4 }, { 8863, 10, -4 }, { 18934, 10, -4 } }, y { { -52861, 10, -4 }, { 5736, 10, -3 }, { 3055, 10, -4 }, { 11481, 10, -4 }, { -7082, 10, -4 }, { -20914, 10, -4 }, { -43145, 10, -4 }, { 17198, 10, -4 }, { -4952, 10, -4 }, { 1864, 10, -3 }, { -28, 10, -2 }, { -825, 10, -4 }, { 13381, 10, -4 }, { -13481, 10, -4 }, { 7962, 10, -4 }, { -8562, 10, -4 }, { -12656, 10, -4 }, { -1735, 10, -3 }, { 4094, 10, -4 }, { -3298, 10, -4 }, { -20202, 10, -4 }, { 698, 10, -4 }, { -26603, 10, -4 }, { -30172, 10, -4 }, { 15017, 10, -4 }, { -8021, 10, -4 }, { 23301, 10, -4 }, { 20564, 10, -4 }, { 37132, 10, -4 }, { 34396, 10, -4 }, { -53692, 10, -4 }, { 4268, 10, -3 }, { 45777, 10, -4 }, { -66912, 10, -4 }, { 40791, 10, -4 }, { 21951, 10, -4 }, { 22509, 10, -4 }, { -2086, 10, -4 }, { -15664, 10, -4 }, { 29319, 10, -4 }, { 14902, 10, -4 }, { -8157, 10, -4 }, { -7229, 10, -4 }, { 24013, 10, -4 }, { 8337, 10, -4 }, { 953, 10, -3 }, { -20394, 10, -4 }, { 17809, 10, -4 }, { -27174, 10, -4 }, { 11132, 10, -4 }, { 7193, 10, -4 }, { -3321, 10, -3 }, { -5717, 10, -4 }, { -45062, 10, -4 }, { 1893, 10, -3 }, { 14265, 10, -4 }, { 38715, 10, -4 }, { 53431, 10, -4 }, { -75074, 10, -4 }, { -67875, 10, -4 }, { -67603, 10, -4 }, { 49304, 10, -4 }, { 33831, 10, -4 }, { 35964, 10, -4 } }, z { { 4833, 10, -4 }, { 14603, 10, -4 }, { -1386, 10, -4 }, { 752, 10, -4 }, { -2021, 10, -4 }, { -748, 10, -4 }, { 2703, 10, -4 }, { -3095, 10, -4 }, { 6313, 10, -4 }, { -8033, 10, -4 }, { 1062, 10, -4 }, { -1192, 10, -4 }, { -3761, 10, -4 }, { -5767, 10, -4 }, { 3574, 10, -4 }, { -809, 10, -4 }, { -604, 10, -4 }, { -5575, 10, -4 }, { 3765, 10, -4 }, { -2118, 10, -4 }, { -45, 10, -3 }, { -3377, 10, -4 }, { 1063, 10, -4 }, { 1138, 10, -4 }, { -5238, 10, -4 }, { -2554, 10, -4 }, { 4404, 10, -4 }, { -16686, 10, -4 }, { 2601, 10, -4 }, { -18489, 10, -4 }, { 4328, 10, -4 }, { -8846, 10, -4 }, { 12651, 10, -4 }, { 5832, 10, -4 }, { 21126, 10, -4 }, { -1046, 10, -3 }, { 6441, 10, -4 }, { 16894, 10, -4 }, { 5746, 10, -4 }, { -8255, 10, -4 }, { -18336, 10, -4 }, { 7657, 10, -4 }, { -8947, 10, -4 }, { -3646, 10, -4 }, { 3006, 10, -4 }, { -13893, 10, -4 }, { -9702, 10, -4 }, { 7402, 10, -4 }, { -9487, 10, -4 }, { 7863, 10, -4 }, { -3796, 10, -4 }, { 2533, 10, -4 }, { -3159, 10, -4 }, { 2637, 10, -4 }, { 13422, 10, -4 }, { -24326, 10, -4 }, { -2741, 10, -3 }, { -10445, 10, -4 }, { 4394, 10, -4 }, { -1628, 10, -4 }, { 15855, 10, -4 }, { 23914, 10, -4 }, { 15446, 10, -4 }, { 30147, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7B98200000001" }, { 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 { 1211483, 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 { 55939, 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 { "10165383 225 18189060948957706268", "10411042 1 17760084017379539170", "10673678 19 18335993055125604189", "10675989 125 18201155567461366136", "11059845 2 17834366271865202624", "11331351 85 17984974908983566446", "11505856 67 17178859523293889460", "1200032 147 17387420245366535108", "12925494 130 18337109094151635817", "13008946 170 18341314631469455637", "13878862 14 18336248107516680189", "13944108 23 18410300224548882788", "13965767 371 17899957616413324380", "14068700 686 18191590959420034227", "14790565 3 18266461082246850767", "14931854 50 18128838480585103340", "15351339 4 18343028787409806432", "15400415 2 18265053707616089349", "15439362 3 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data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 10, 20, 25, 19, 8, 27, 7, 15, 28, 24, 6, 18, 17, 21, 9, 13, 23, 2, 29, 14, 11, 4, 16, 12, 3, 22, 5 } } } } }, 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 { "47", "1 -0.57", "10 0.27", "11 0.27", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.18", "21 0.14", "22 -0.2", "23 -0.15", "24 0.15", "25 0.05", "26 0.08", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.84", "30 -0.15", "31 0.57", "32 -0.15", "33 0.42", "34 0.06", "35 0.06", "4 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 7 donor", "3 5 6 21 cation", "5 5 6 21 22 26 rings", "6 12 14 15 16 18 19 rings", "6 25 27 28 29 30 32 rings", "6 3 4 8 9 10 11 rings", "6 5 17 20 21 23 24 rings" } } }, count { heavy-atom 35, 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 4 } } }