PC-Compounds ::= { { id { id cid 67927893 }, 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 }, element { s, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 16, 27, 6, 7, 8, 11, 13, 14, 21, 27, 58, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 15, 17, 16, 19, 22, 25, 20, 47, 21, 23, 24, 46, 28, 48, 26, 27, 49, 50, 26, 55, 30, 51, 52, 31, 53, 54, 29, 57, 56, 29, 59, 60, 61, 62, 63, 64, 65, 66 }, 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, single, single, single, single, double, single, single, double, single, double, double, 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 } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity clockwise, 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 }, conformers { { x { { 37019, 10, -4 }, { -29489, 10, -4 }, { -26, 10, -2 }, { 19137, 10, -4 }, { -29621, 10, -4 }, { -873, 10, -3 }, { 5819, 10, -4 }, { 4934, 10, -4 }, { -12518, 10, -4 }, { -2933, 10, -4 }, { 1157, 10, -3 }, { 1581, 10, -4 }, { 12227, 10, -4 }, { 32589, 10, -4 }, { 19231, 10, -4 }, { 4161, 10, -3 }, { -1871, 10, -4 }, { -48763, 10, -4 }, { 37473, 10, -4 }, { -8679, 10, -4 }, { -43985, 10, -4 }, { 12328, 10, -4 }, { -44474, 10, -4 }, { -44151, 10, -4 }, { 54922, 10, -4 }, { -1574, 10, -4 }, { -23221, 10, -4 }, { 50699, 10, -4 }, { 59442, 10, -4 }, { -49314, 10, -4 }, { -48657, 10, -4 }, { -17491, 10, -4 }, { -1622, 10, -4 }, { 15034, 10, -4 }, { 8446, 10, -4 }, { -1878, 10, -4 }, { 12339, 10, -4 }, { -11671, 10, -4 }, { -22853, 10, -4 }, { -8618, 10, -4 }, { 3046, 10, -4 }, { 18425, 10, -4 }, { -8996, 10, -4 }, { 4184, 10, -4 }, { 1852, 10, -4 }, { -59748, 10, -4 }, { -7927, 10, -4 }, { 31348, 10, -4 }, { -47157, 10, -4 }, { -48569, 10, -4 }, { -33561, 10, -4 }, { -48495, 10, -4 }, { -33245, 10, -4 }, { -48224, 10, -4 }, { 17731, 10, -4 }, { -6628, 10, -4 }, { 61929, 10, -4 }, { -24153, 10, -4 }, { 54129, 10, -4 }, { 69735, 10, -4 }, { -44405, 10, -4 }, { -47012, 10, -4 }, { -6014, 10, -3 }, { -43512, 10, -4 }, { -46348, 10, -4 }, { -5945, 10, -3 } }, y { { 26827, 10, -4 }, { 36794, 10, -4 }, { -28886, 10, -4 }, { 1513, 10, -4 }, { 15078, 10, -4 }, { -36048, 10, -4 }, { -38796, 10, -4 }, { -17215, 10, -4 }, { -49421, 10, -4 }, { -51244, 10, -4 }, { -9883, 10, -4 }, { -4724, 10, -4 }, { 13799, 10, -4 }, { -807, 10, -4 }, { 25939, 10, -4 }, { 9885, 10, -4 }, { 14436, 10, -4 }, { -852, 10, -4 }, { -13787, 10, -4 }, { 26532, 10, -4 }, { 13624, 10, -4 }, { 38088, 10, -4 }, { -6724, 10, -4 }, { -10402, 10, -4 }, { 7532, 10, -4 }, { 38374, 10, -4 }, { 26717, 10, -4 }, { -16066, 10, -4 }, { -5396, 10, -4 }, { 131, 10, -3 }, { -6196, 10, -4 }, { -3083, 10, -3 }, { -37667, 10, -4 }, { -40814, 10, -4 }, { -35999, 10, -4 }, { -10716, 10, -4 }, { -20182, 10, -4 }, { -57586, 10, -4 }, { -49225, 10, -4 }, { -51992, 10, -4 }, { -60356, 10, -4 }, { -16449, 10, -4 }, { -522, 10, -3 }, { 4667, 10, -4 }, { -11958, 10, -4 }, { -653, 10, -4 }, { 5581, 10, -4 }, { -2267, 10, -3 }, { 17492, 10, -4 }, { 20226, 10, -4 }, { -7665, 10, -4 }, { -16896, 10, -4 }, { -11463, 10, -4 }, { -20399, 10, -4 }, { 47481, 10, -4 }, { 47906, 10, -4 }, { 15775, 10, -4 }, { 7757, 10, -4 }, { -26199, 10, -4 }, { -7113, 10, -4 }, { 11069, 10, -4 }, { -4045, 10, -4 }, { 2862, 10, -4 }, { 2859, 10, -4 }, { -14102, 10, -4 }, { -4408, 10, -4 } }, z { { -1474, 10, -4 }, { -3655, 10, -4 }, { -1882, 10, -4 }, { -3924, 10, -4 }, { 4475, 10, -4 }, { 9301, 10, -4 }, { -8578, 10, -4 }, { 2457, 10, -4 }, { 3111, 10, -4 }, { -8617, 10, -4 }, { -9269, 10, -4 }, { -196, 10, -2 }, { -2396, 10, -4 }, { -88, 10, -4 }, { -953, 10, -4 }, { 1584, 10, -4 }, { -1889, 10, -4 }, { 3066, 10, -4 }, { 2571, 10, -4 }, { -263, 10, -4 }, { 5145, 10, -4 }, { 632, 10, -4 }, { -10571, 10, -4 }, { 14309, 10, -4 }, { 5459, 10, -4 }, { 965, 10, -4 }, { 62, 10, -4 }, { 647, 10, -3 }, { 7883, 10, -4 }, { -22558, 10, -4 }, { 28227, 10, -4 }, { 13263, 10, -4 }, { 17507, 10, -4 }, { -2974, 10, -4 }, { -18824, 10, -4 }, { 8016, 10, -4 }, { 997, 10, -3 }, { 10353, 10, -4 }, { -545, 10, -4 }, { -17962, 10, -4 }, { -7584, 10, -4 }, { -14761, 10, -4 }, { -16846, 10, -4 }, { -2461, 10, -3 }, { -27913, 10, -4 }, { 327, 10, -3 }, { -1485, 10, -4 }, { 1537, 10, -4 }, { 14881, 10, -4 }, { -2299, 10, -4 }, { -11055, 10, -4 }, { -11465, 10, -4 }, { 14241, 10, -4 }, { 12323, 10, -4 }, { 1635, 10, -4 }, { 2248, 10, -4 }, { 6635, 10, -4 }, { 8858, 10, -4 }, { 8346, 10, -4 }, { 10877, 10, -4 }, { -23111, 10, -4 }, { -31826, 10, -4 }, { -22144, 10, -4 }, { 31565, 10, -4 }, { 35443, 10, -4 }, { 2851, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C7F5500000032" }, { 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 { 1040421, 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 { 50776, 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 { "10074138 170 18196059293149682418", "1100329 8 18338228392329507326", "11578080 2 17129849780866342136", "11828532 37 16736952507963987539", "12422481 6 17845939528588172012", "12839892 36 18194108617402561960", "13140716 1 18051123993795222880", "14866123 147 18411409618969960618", "15475509 84 17977104891881933450", "15927050 60 17979642556498249012", "16728300 4 17895744098270335226", "19591789 44 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source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1298039, 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 { 3532, 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 { 50, 29, 108, 58, 113, 38, 100, 83, 39, 114, 89, 57, 34, 26, 117, 116, 19, 95, 106, 104, 107, 78, 15, 68, 92, 103, 9, 77, 115, 94, 87, 25, 61, 55, 44, 46, 97, 56, 111, 17, 42, 71, 41, 11, 62, 5, 7, 91, 109, 65, 23, 98, 93, 45, 47, 27, 88, 28, 60, 63, 22, 51, 84, 59, 35, 10, 110, 85, 36, 76, 49, 54, 12, 96, 80, 99, 72, 70, 21, 67, 112, 74, 86, 66, 2, 75, 8, 101, 32, 81, 37, 69, 79, 18, 64, 48, 43, 82, 14, 102, 73, 52, 20, 31, 90, 6, 105, 16, 24, 1, 53, 40, 33, 30, 3, 13, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 0.3", "22 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.57", "47 0.15", "48 0.15", "5 -0.73", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 0.27", "60 0.15", "7 0.27", "8 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 { 104, 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 { "10", "1 2 acceptor", "1 3 cation", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 20 22 26 rings", "6 14 16 19 25 28 29 rings" } } }, count { heavy-atom 31, 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 } } }