PC-Compounds ::= { { id { id cid 72678256 }, 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 }, element { o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 24, 57, 25, 29, 32, 14, 15, 22, 12, 17, 25, 16, 23, 50, 25, 30, 56, 10, 11, 12, 13, 14, 34, 35, 15, 36, 37, 38, 39, 16, 21, 40, 41, 42, 43, 17, 24, 44, 19, 20, 22, 45, 20, 46, 47, 48, 49, 23, 26, 27, 51, 52, 28, 53, 29, 54, 29, 55, 31, 58, 59, 33, 60, 61, 62, 63, 64, 65, 66, 67 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 24, below 44, 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, 63, 64, 65, 66, 67 }, conformers { { x { { 38831, 10, -4 }, { -37266, 10, -4 }, { -30438, 10, -4 }, { 33179, 10, -4 }, { 19221, 10, -4 }, { -22647, 10, -4 }, { -8076, 10, -4 }, { -41847, 10, -4 }, { 2635, 10, -4 }, { 13, 10, -1 }, { 6625, 10, -4 }, { -11452, 10, -4 }, { 1796, 10, -4 }, { 15507, 10, -4 }, { 9592, 10, -4 }, { -10378, 10, -4 }, { -24057, 10, -4 }, { 343, 10, -2 }, { 4859, 10, -3 }, { 4149, 10, -3 }, { 11951, 10, -4 }, { 31013, 10, -4 }, { 5439, 10, -4 }, { -31935, 10, -4 }, { -31558, 10, -4 }, { 26042, 10, -4 }, { 12261, 10, -4 }, { 33, 10, -1 }, { 2619, 10, -3 }, { -51831, 10, -4 }, { -6393, 10, -3 }, { 2562, 10, -3 }, { -70868, 10, -4 }, { 22632, 10, -4 }, { 9813, 10, -4 }, { -117, 10, -3 }, { 15656, 10, -4 }, { -13183, 10, -4 }, { -12041, 10, -4 }, { 6587, 10, -4 }, { 23387, 10, -4 }, { 13216, 10, -4 }, { 511, 10, -4 }, { -2909, 10, -3 }, { 27123, 10, -4 }, { 56336, 10, -4 }, { 50785, 10, -4 }, { 38898, 10, -4 }, { 44283, 10, -4 }, { -15245, 10, -4 }, { -40359, 10, -4 }, { -25724, 10, -4 }, { 3165, 10, -3 }, { 6373, 10, -4 }, { 43847, 10, -4 }, { -43256, 10, -4 }, { -42286, 10, -4 }, { -54867, 10, -4 }, { -47341, 10, -4 }, { -60877, 10, -4 }, { -71085, 10, -4 }, { 32762, 10, -4 }, { 20144, 10, -4 }, { 19083, 10, -4 }, { -7392, 10, -3 }, { -64364, 10, -4 }, { -7984, 10, -3 } }, y { { 39365, 10, -4 }, { -27554, 10, -4 }, { 26242, 10, -4 }, { -5436, 10, -3 }, { 29856, 10, -4 }, { 4942, 10, -4 }, { -29122, 10, -4 }, { 8133, 10, -4 }, { 5562, 10, -4 }, { 8879, 10, -4 }, { 12927, 10, -4 }, { 10357, 10, -4 }, { -9405, 10, -4 }, { 23882, 10, -4 }, { 278, 10, -2 }, { -15872, 10, -4 }, { -9866, 10, -4 }, { 4315, 10, -3 }, { 45995, 10, -4 }, { 3462, 10, -3 }, { -19236, 10, -4 }, { 37308, 10, -4 }, { -31463, 10, -4 }, { -1479, 10, -3 }, { 13979, 10, -4 }, { -19059, 10, -4 }, { -43416, 10, -4 }, { -3093, 10, -3 }, { -42936, 10, -4 }, { 16006, 10, -4 }, { 18982, 10, -4 }, { -6634, 10, -3 }, { 6363, 10, -4 }, { 4212, 10, -4 }, { 469, 10, -3 }, { 11771, 10, -4 }, { 8255, 10, -4 }, { 6902, 10, -4 }, { 21262, 10, -4 }, { 29089, 10, -4 }, { 25505, 10, -4 }, { 3199, 10, -3 }, { 33343, 10, -4 }, { -12948, 10, -4 }, { 5037, 10, -3 }, { 43485, 10, -4 }, { 54767, 10, -4 }, { 35743, 10, -4 }, { 24549, 10, -4 }, { -36135, 10, -4 }, { -8121, 10, -4 }, { -15497, 10, -4 }, { -983, 10, -3 }, { -524, 10, -2 }, { -30666, 10, -4 }, { -1874, 10, -4 }, { -30473, 10, -4 }, { 10318, 10, -4 }, { 25387, 10, -4 }, { 2496, 10, -3 }, { 25006, 10, -4 }, { -74431, 10, -4 }, { -68953, 10, -4 }, { -65799, 10, -4 }, { 3, 10, -3 }, { 502, 10, -4 }, { 8994, 10, -4 } }, z { { 14246, 10, -4 }, { 1215, 10, -3 }, { -1908, 10, -4 }, { -6721, 10, -4 }, { 6029, 10, -4 }, { 3253, 10, -4 }, { 9, 10, -4 }, { -102, 10, -2 }, { 6253, 10, -4 }, { 17337, 10, -4 }, { -6826, 10, -4 }, { 11237, 10, -4 }, { 3598, 10, -4 }, { 18849, 10, -4 }, { -4832, 10, -4 }, { 2399, 10, -4 }, { 3019, 10, -4 }, { -8361, 10, -4 }, { -1155, 10, -3 }, { -1826, 10, -3 }, { 1095, 10, -4 }, { 4999, 10, -4 }, { -893, 10, -4 }, { 15145, 10, -4 }, { -2891, 10, -4 }, { 106, 10, -4 }, { -3477, 10, -4 }, { -2487, 10, -4 }, { -42, 10, -2 }, { -17073, 10, -4 }, { -8297, 10, -4 }, { -8379, 10, -4 }, { -3368, 10, -4 }, { 15075, 10, -4 }, { 26966, 10, -4 }, { -14461, 10, -4 }, { -10989, 10, -4 }, { 21521, 10, -4 }, { 11623, 10, -4 }, { 22493, 10, -4 }, { 26277, 10, -4 }, { -14243, 10, -4 }, { -2238, 10, -4 }, { -6191, 10, -4 }, { -12131, 10, -4 }, { -441, 10, -3 }, { -1752, 10, -3 }, { -28716, 10, -4 }, { -15411, 10, -4 }, { -1254, 10, -4 }, { 17276, 10, -4 }, { 24142, 10, -4 }, { 1211, 10, -4 }, { -4859, 10, -4 }, { -3192, 10, -4 }, { -10245, 10, -4 }, { 19949, 10, -4 }, { -25928, 10, -4 }, { -2051, 10, -3 }, { 372, 10, -4 }, { -14011, 10, -4 }, { -1023, 10, -3 }, { 74, 10, -3 }, { -17151, 10, -4 }, { -11759, 10, -4 }, { 32, 10, -2 }, { 2326, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FB7000000001" }, { 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 { 770588, 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 { 66147, 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 17909570663400911617", "10411042 1 17836924504029806239", "10930396 42 17830422048593918658", "11045515 52 17690559680534516680", "11578080 2 18335994159406933253", "11763715 3 17618804461042677142", "12788726 201 17324349092483601752", "13540713 4 18113628889472511219", "13757389 114 17400093357409174757", "140371 6 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1044, 10, -2 }, { 909, 10, -2 }, { 144, 10, -2 }, { 1866, 10, -2 }, { 831, 10, -2 }, { 21, 10, -2 }, { -844, 10, -2 }, { -439, 10, -2 }, { -1755, 10, -2 }, { -285, 10, -2 }, { -16, 10, -2 }, { -108, 10, -2 }, { 159, 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 { 1359203, 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 { 3513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 42, 37, 33, 28, 45, 38, 14, 47, 6, 9, 25, 44, 17, 12, 34, 13, 18, 35, 26, 27, 24, 29, 43, 15, 11, 22, 48, 5, 40, 41, 46, 32, 7, 3, 30, 16, 20, 36, 2, 10, 23, 21, 19, 8, 31, 39, 4 } } } } }, 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 { "39", "1 -0.57", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "18 -0.1", "19 -0.2", "2 -0.68", "20 -0.2", "22 0.63", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.3", "32 0.28", "4 -0.36", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.4", "6 -0.66", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 102, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 13 16 21 23 rings", "6 21 23 26 27 28 29 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 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 2 } } }