PC-Compounds ::= { { id { id cid 69840403 }, 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 }, element { s, s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 11, 14, 13, 17, 34, 34, 34, 27, 35, 36, 58, 36, 12, 14, 11, 13, 37, 38, 12, 15, 39, 40, 16, 20, 21, 18, 19, 23, 28, 25, 41, 26, 42, 30, 43, 31, 44, 23, 27, 33, 45, 25, 26, 34, 46, 47, 29, 29, 48, 49, 32, 50, 32, 51, 52, 53, 54, 55, 36, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -10548, 10, -4 }, { -34994, 10, -4 }, { 56258, 10, -4 }, { 50674, 10, -4 }, { 54583, 10, -4 }, { 22834, 10, -4 }, { 53286, 10, -4 }, { 46601, 10, -4 }, { -16421, 10, -4 }, { -37366, 10, -4 }, { -27054, 10, -4 }, { -28225, 10, -4 }, { -35219, 10, -4 }, { -6451, 10, -4 }, { -40829, 10, -4 }, { 7441, 10, -4 }, { -17598, 10, -4 }, { 11687, 10, -4 }, { 16618, 10, -4 }, { -50807, 10, -4 }, { -43096, 10, -4 }, { 15, 10, -3 }, { -13419, 10, -4 }, { 34287, 10, -4 }, { 2511, 10, -3 }, { 30041, 10, -4 }, { 9542, 10, -4 }, { -8204, 10, -4 }, { 5365, 10, -4 }, { -63053, 10, -4 }, { -5534, 10, -3 }, { -65318, 10, -4 }, { 445, 10, -3 }, { 48637, 10, -4 }, { 31918, 10, -4 }, { 44461, 10, -4 }, { -47355, 10, -4 }, { -37815, 10, -4 }, { -43669, 10, -4 }, { -26265, 10, -4 }, { 4731, 10, -4 }, { 13933, 10, -4 }, { -49222, 10, -4 }, { -35431, 10, -4 }, { -20714, 10, -4 }, { 28328, 10, -4 }, { 37029, 10, -4 }, { -1124, 10, -3 }, { 12297, 10, -4 }, { -70814, 10, -4 }, { -57106, 10, -4 }, { -7485, 10, -3 }, { -2984, 10, -4 }, { 13848, 10, -4 }, { 581, 10, -3 }, { 34557, 10, -4 }, { 27749, 10, -4 }, { 61571, 10, -4 } }, y { { -2339, 10, -4 }, { -29725, 10, -4 }, { 20514, 10, -4 }, { 37732, 10, -4 }, { 18656, 10, -4 }, { -25275, 10, -4 }, { -21038, 10, -4 }, { -12027, 10, -4 }, { 15434, 10, -4 }, { -8665, 10, -4 }, { -34, 10, -3 }, { 9511, 10, -4 }, { -23916, 10, -4 }, { 9973, 10, -4 }, { 1354, 10, -3 }, { 13585, 10, -4 }, { -28361, 10, -4 }, { 2022, 10, -3 }, { 10437, 10, -4 }, { 18649, 10, -4 }, { 12352, 10, -4 }, { -18993, 10, -4 }, { -20069, 10, -4 }, { 20558, 10, -4 }, { 23707, 10, -4 }, { 13923, 10, -4 }, { -26208, 10, -4 }, { -35577, 10, -4 }, { -34501, 10, -4 }, { 22569, 10, -4 }, { 16271, 10, -4 }, { 2138, 10, -3 }, { -10056, 10, -4 }, { 24296, 10, -4 }, { -2706, 10, -3 }, { -19158, 10, -4 }, { -6489, 10, -4 }, { -5989, 10, -4 }, { -28871, 10, -4 }, { -27082, 10, -4 }, { 22742, 10, -4 }, { 5513, 10, -4 }, { 19766, 10, -4 }, { 8379, 10, -4 }, { -14462, 10, -4 }, { 28862, 10, -4 }, { 11419, 10, -4 }, { -42227, 10, -4 }, { -40529, 10, -4 }, { 26569, 10, -4 }, { 15343, 10, -4 }, { 24436, 10, -4 }, { -2249, 10, -4 }, { -4962, 10, -4 }, { -159, 10, -2 }, { -37661, 10, -4 }, { -2328, 10, -3 }, { -15968, 10, -4 } }, z { { -1816, 10, -3 }, { -2241, 10, -4 }, { -11507, 10, -4 }, { 541, 10, -4 }, { 10092, 10, -4 }, { 10615, 10, -4 }, { -786, 10, -3 }, { 11962, 10, -4 }, { -331, 10, -4 }, { -20499, 10, -4 }, { -13953, 10, -4 }, { -4372, 10, -4 }, { -19481, 10, -4 }, { -693, 10, -3 }, { 1207, 10, -4 }, { -5401, 10, -4 }, { 169, 10, -3 }, { 611, 10, -3 }, { -15424, 10, -4 }, { -7095, 10, -4 }, { 14917, 10, -4 }, { 15141, 10, -4 }, { 12099, 10, -4 }, { -2422, 10, -4 }, { 7599, 10, -4 }, { -13935, 10, -4 }, { 7774, 10, -4 }, { -5678, 10, -4 }, { -2636, 10, -4 }, { -1685, 10, -4 }, { 20328, 10, -4 }, { 12027, 10, -4 }, { 26304, 10, -4 }, { -834, 10, -4 }, { -235, 10, -4 }, { 2273, 10, -4 }, { -16559, 10, -4 }, { -31142, 10, -4 }, { -24396, 10, -4 }, { -24912, 10, -4 }, { 14076, 10, -4 }, { -2472, 10, -3 }, { -17797, 10, -4 }, { 2153, 10, -3 }, { 17901, 10, -4 }, { 16609, 10, -4 }, { -21869, 10, -4 }, { -13725, 10, -4 }, { -8426, 10, -4 }, { -8144, 10, -4 }, { 31004, 10, -4 }, { 16241, 10, -4 }, { 28256, 10, -4 }, { 23949, 10, -4 }, { 35458, 10, -4 }, { -982, 10, -4 }, { -9655, 10, -4 }, { -6483, 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 "0429AE1300000001" }, { 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 { 893328, 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 { 45736, 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 { "10190108 129 18193289701011636531", "1100329 8 18339078185810809047", "11513181 2 18272650203409378654", "11578080 2 18059284465922319266", "12422481 6 17894921736512875051", "12788726 201 17687198894806553429", "13140716 1 18335422356877308783", "133893 2 17824513367362771431", "13627175 23 18129945573351675169", "14400156 350 17981043012880682557", "14790565 3 18339078194711642207", "14840074 17 18265614269620363815", "14955137 171 18122069693572184311", "15001296 14 18408316670626144595", "15160630 1 18265073464597838212", "15297060 5 18059566941447626562", "15927050 60 18411421742997797806", "16067690 210 16630518493076321779", "16112460 7 18410854356384915914", "20691752 17 17095514111126056214", "20764821 26 18334288799671414350", "21796203 349 17905068957495805891", "3380486 145 16896809557883986283", "3411729 13 18187368675813035729", "3633792 109 18264747910788110997", "3680242 22 18189039924870921170", "4073 2 18270119162075608004", "4112364 45 18269287759918737225", "437795 51 18188221904834936224", "469060 322 16733824349900595191", "5265222 85 17901687169678659324", "59755656 520 18409450319060652061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70415, 10, -2 }, { 1287, 10, -2 }, { 488, 10, -2 }, { 189, 10, -2 }, { 112, 10, -2 }, { 202, 10, -2 }, { 24, 10, -2 }, { -108, 10, -1 }, { 143, 10, -2 }, { -235, 10, -2 }, { 22, 10, -2 }, { 123, 10, -2 }, { 28, 10, -2 }, { -207, 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 { 1508369, 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 { 3964, 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, 81, 45, 15, 79, 10, 96, 105, 60, 35, 12, 65, 121, 42, 55, 77, 72, 116, 82, 32, 62, 102, 8, 106, 89, 2, 16, 90, 91, 41, 92, 46, 11, 43, 44, 74, 73, 34, 100, 128, 119, 19, 58, 87, 109, 126, 48, 7, 53, 123, 3, 23, 54, 39, 63, 33, 68, 88, 76, 80, 22, 67, 27, 125, 26, 61, 86, 114, 18, 98, 69, 111, 120, 6, 108, 4, 83, 25, 66, 9, 17, 117, 115, 24, 37, 47, 127, 118, 14, 85, 75, 40, 28, 5, 59, 97, 64, 29, 112, 84, 95, 51, 20, 49, 56, 94, 122, 101, 52, 30, 13, 124, 57, 31, 78, 50, 21, 99, 36, 38, 107, 93, 110, 103, 71, 113, 70, 104 } } } } }, 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 { "49", "1 -0.08", "10 0.18", "11 -0.14", "12 0.17", "13 0.23", "14 0.33", "15 0.05", "16 0.05", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.14", "34 1.16", "35 0.34", "36 0.66", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "58 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 { "9", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 36 anion", "5 1 9 11 12 14 rings", "6 15 20 21 30 31 32 rings", "6 16 18 19 24 25 26 rings", "6 17 22 23 27 28 29 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 1 } } }