PC-Compounds ::= { { id { id cid 46944074 }, 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 }, element { s, 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, 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, 1, 1, 1, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 2, 3, 31, 35, 34, 10, 11, 14, 12, 13, 15, 22, 23, 24, 23, 28, 26, 34, 55, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 17, 45, 46, 47, 20, 48, 21, 49, 19, 20, 21, 22, 25, 50, 51, 52, 26, 27, 28, 26, 53, 29, 30, 54, 32, 56, 33, 57, 32, 33, 58, 59, 36, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, 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 } }, 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 }, conformers { { x { { 48607, 10, -4 }, { 4822, 10, -3 }, { 60658, 10, -4 }, { -10735, 10, -4 }, { -50888, 10, -4 }, { -756, 10, -2 }, { 22201, 10, -4 }, { 36065, 10, -4 }, { 12089, 10, -4 }, { -50987, 10, -4 }, { -62491, 10, -4 }, { -64386, 10, -4 }, { -75513, 10, -4 }, { -38692, 10, -4 }, { -88304, 10, -4 }, { -37671, 10, -4 }, { -27554, 10, -4 }, { -14376, 10, -4 }, { -1515, 10, -4 }, { -25514, 10, -4 }, { -15397, 10, -4 }, { 10018, 10, -4 }, { 234, 10, -2 }, { 34932, 10, -4 }, { -573, 10, -4 }, { 11274, 10, -4 }, { 38227, 10, -4 }, { 43237, 10, -4 }, { 45733, 10, -4 }, { 33907, 10, -4 }, { 44603, 10, -4 }, { 48922, 10, -4 }, { 37096, 10, -4 }, { 1027, 10, -4 }, { 3513, 10, -3 }, { 4849, 10, -4 }, { -43054, 10, -4 }, { -49252, 10, -4 }, { -61922, 10, -4 }, { -62664, 10, -4 }, { -6441, 10, -3 }, { -65312, 10, -4 }, { -83862, 10, -4 }, { -76792, 10, -4 }, { -88507, 10, -4 }, { -96643, 10, -4 }, { -90127, 10, -4 }, { -46184, 10, -4 }, { -28042, 10, -4 }, { -25048, 10, -4 }, { -7074, 10, -4 }, { 10451, 10, -4 }, { -10255, 10, -4 }, { 54046, 10, -4 }, { 21382, 10, -4 }, { 49149, 10, -4 }, { 28124, 10, -4 }, { 54713, 10, -4 }, { 33597, 10, -4 }, { 25852, 10, -4 }, { 3463, 10, -3 }, { 37064, 10, -4 }, { -3828, 10, -4 }, { 12816, 10, -4 }, { 8277, 10, -4 } }, y { { 47678, 10, -4 }, { 52584, 10, -4 }, { 49467, 10, -4 }, { -55418, 10, -4 }, { 11853, 10, -4 }, { 25985, 10, -4 }, { -15635, 10, -4 }, { -33166, 10, -4 }, { -50619, 10, -4 }, { 26514, 10, -4 }, { 5401, 10, -4 }, { 31813, 10, -4 }, { 11376, 10, -4 }, { 4994, 10, -4 }, { 31529, 10, -4 }, { -7523, 10, -4 }, { 10675, 10, -4 }, { -8677, 10, -4 }, { -15909, 10, -4 }, { -14357, 10, -4 }, { 3839, 10, -4 }, { -8893, 10, -4 }, { -29493, 10, -4 }, { -10531, 10, -4 }, { -30562, 10, -4 }, { -37001, 10, -4 }, { 3529, 10, -4 }, { -21481, 10, -4 }, { 8956, 10, -4 }, { 11681, 10, -4 }, { 30687, 10, -4 }, { 22535, 10, -4 }, { 2526, 10, -3 }, { -58971, 10, -4 }, { 55424, 10, -4 }, { -73542, 10, -4 }, { 30474, 10, -4 }, { 3023, 10, -3 }, { 6762, 10, -4 }, { -5394, 10, -4 }, { 42726, 10, -4 }, { 29611, 10, -4 }, { 7002, 10, -4 }, { 8514, 10, -4 }, { 42391, 10, -4 }, { 27449, 10, -4 }, { 29402, 10, -4 }, { -12025, 10, -4 }, { 20306, 10, -4 }, { -23948, 10, -4 }, { 8492, 10, -4 }, { 1916, 10, -4 }, { -35205, 10, -4 }, { -21603, 10, -4 }, { -54755, 10, -4 }, { 2763, 10, -4 }, { 7638, 10, -4 }, { 2656, 10, -3 }, { 31435, 10, -4 }, { 53489, 10, -4 }, { 51392, 10, -4 }, { 66167, 10, -4 }, { -79614, 10, -4 }, { -75397, 10, -4 }, { -76405, 10, -4 } }, z { { 33, 10, -3 }, { 14041, 10, -4 }, { -7645, 10, -4 }, { 214, 10, -4 }, { -372, 10, -4 }, { 1977, 10, -4 }, { 153, 10, -4 }, { 164, 10, -4 }, { 53, 10, -4 }, { -324, 10, -4 }, { 5901, 10, -4 }, { -549, 10, -3 }, { 523, 10, -4 }, { -257, 10, -4 }, { -2688, 10, -4 }, { -6329, 10, -4 }, { 5928, 10, -4 }, { -31, 10, -4 }, { 9, 10, -3 }, { -6215, 10, -4 }, { 6042, 10, -4 }, { 122, 10, -4 }, { 132, 10, -4 }, { 188, 10, -4 }, { 51, 10, -4 }, { 75, 10, -4 }, { 217, 10, -4 }, { 2, 10, -2 }, { -10212, 10, -4 }, { 1068, 10, -3 }, { 284, 10, -4 }, { -10178, 10, -4 }, { 10713, 10, -4 }, { -2, 10, -4 }, { -8318, 10, -4 }, { -17, 10, -4 }, { -6788, 10, -4 }, { 9858, 10, -4 }, { 16779, 10, -4 }, { 4009, 10, -4 }, { -4391, 10, -4 }, { -16213, 10, -4 }, { 6133, 10, -4 }, { -10005, 10, -4 }, { -1267, 10, -4 }, { 3132, 10, -4 }, { -13284, 10, -4 }, { -11371, 10, -4 }, { 10929, 10, -4 }, { -11298, 10, -4 }, { 11254, 10, -4 }, { -237, 10, -4 }, { 374, 10, -4 }, { 24, 10, -3 }, { 57, 10, -4 }, { -18472, 10, -4 }, { 18954, 10, -4 }, { -18441, 10, -4 }, { 18937, 10, -4 }, { -2902, 10, -4 }, { -1845, 10, -3 }, { -8679, 10, -4 }, { -2741, 10, -4 }, { -7279, 10, -4 }, { 9962, 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 "02CC4F4A00000001" }, { 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 { 1138245, 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 { 61032, 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 { "10411042 1 17329991292010301199", "10673678 19 18411142437411997193", "10675989 125 18412543193587846056", "10816530 23 18408888438707432619", "10937287 8 18338797939637557818", "11059845 2 17979885484818413568", "11062273 19 18122353376173225902", "11135609 127 18411412883113307741", "11374522 174 18189350102502901693", "11505856 67 17981318207728398791", "12107183 9 18191567853075873768", "12677640 9 17762904668389070949", "13944108 23 18411421687844114044", "14068700 686 18336833078321477779", "14400156 413 18121769535989324997", "14790565 3 18411138060756101871", "14937079 2 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18187098243624225673", "4073 2 18261119518211478011", "44555599 121 17984989198677682441", "4760202 170 17832412104626649413", "5109719 28 18338528516613938913", "5219985 13 18340484568657052901", "53794403 172 18411138030538057716", "550186 72 17329147386780644326", "5951187 136 18271816704785584308", "6036956 94 17903636624767791637", "6176135 31 18337662096592223328", "6695519 79 18196119783358439859", "6697151 62 17468734318560855663", "7808743 9 17977663440242495048", "9555976 147 17761742437886219624", "9849439 229 18339635763039809040", "9961470 85 18270391828343264344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7022, 10, -1 }, { 1802, 10, -2 }, { 1054, 10, -2 }, { 87, 10, -2 }, { 3781, 10, -2 }, { 103, 10, -1 }, { 5, 10, -2 }, { -3261, 10, -2 }, { -101, 10, -2 }, { -1256, 10, -2 }, { -4, 10, -1 }, { -61, 10, -2 }, { -65, 10, -2 }, { 6, 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 { 1523386, 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 { 3878, 10, -1 } } } } }, 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, 23, 11, 17, 4, 14, 28, 13, 19, 20, 5, 26, 12, 21, 18, 6, 22, 2, 25, 16, 27, 10, 8, 9, 15, 3, 24, 7 } } } } }, 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 { "48", "1 1.2", "10 0.37", "11 0.37", "12 0.27", "13 0.27", "14 0.1", "15 0.27", "16 -0.15", "17 -0.15", "18 0.03", "19 -0.03", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.14", "24 -0.2", "25 -0.15", "26 0.15", "27 0.05", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.01", "32 -0.15", "33 -0.15", "34 0.57", "35 0.11", "36 0.06", "4 -0.57", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "7 0.33", "8 -0.57", "9 -0.54" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 9 donor", "3 7 8 23 cation", "5 7 8 23 24 28 rings", "6 14 16 17 18 20 21 rings", "6 27 29 30 31 32 33 rings", "6 5 6 10 11 12 13 rings", "6 7 19 22 23 25 26 rings" } } }, count { heavy-atom 36, 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 2 } } }