PC-Compounds ::= { { id { id cid 54636648 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { cl, s, o, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 6, 7, 9, 26, 19, 33, 24, 30, 22, 28, 18, 20, 21, 28, 32, 22, 29, 65, 13, 14, 22, 41, 16, 42, 43, 17, 44, 45, 18, 19, 23, 46, 17, 47, 48, 49, 50, 51, 52, 21, 53, 24, 25, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 36, 37, 28, 30, 31, 31, 34, 35, 66, 67, 68, 69, 70, 71, 72, 35, 73, 74, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, double, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 18, top 23, bottom 19, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 15, bottom 21, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 9, top 24, bottom 25, below 54, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 92241, 10, -4 }, { 37661, 10, -4 }, { 20605, 10, -4 }, { 1962, 10, -4 }, { -612, 10, -2 }, { 31048, 10, -4 }, { 40341, 10, -4 }, { -15861, 10, -4 }, { 29498, 10, -4 }, { -10117, 10, -4 }, { -51996, 10, -4 }, { -75463, 10, -4 }, { -84449, 10, -4 }, { -82845, 10, -4 }, { 17979, 10, -4 }, { -93674, 10, -4 }, { -96319, 10, -4 }, { 31132, 10, -4 }, { 13305, 10, -4 }, { 25916, 10, -4 }, { -17, 10, -2 }, { -62206, 10, -4 }, { 19472, 10, -4 }, { 11835, 10, -4 }, { 27274, 10, -4 }, { 53022, 10, -4 }, { -20139, 10, -4 }, { -15388, 10, -4 }, { -38462, 10, -4 }, { -11141, 10, -4 }, { -33693, 10, -4 }, { -11628, 10, -4 }, { 20922, 10, -4 }, { -29702, 10, -4 }, { -16111, 10, -4 }, { 5624, 10, -3 }, { 61933, 10, -4 }, { 68368, 10, -4 }, { 74061, 10, -4 }, { 77278, 10, -4 }, { -73964, 10, -4 }, { -791, 10, -2 }, { -90466, 10, -4 }, { -84224, 10, -4 }, { -77362, 10, -4 }, { 10327, 10, -4 }, { -102874, 10, -4 }, { -88621, 10, -4 }, { -100082, 10, -4 }, { -103737, 10, -4 }, { 34248, 10, -4 }, { 39335, 10, -4 }, { 15267, 10, -4 }, { 3283, 10, -3 }, { -4274, 10, -4 }, { -4492, 10, -4 }, { 27578, 10, -4 }, { 21633, 10, -4 }, { 10256, 10, -4 }, { 11054, 10, -4 }, { 10214, 10, -4 }, { 37509, 10, -4 }, { 2501, 10, -3 }, { 20447, 10, -4 }, { -54654, 10, -4 }, { -39909, 10, -4 }, { -13824, 10, -4 }, { -19811, 10, -4 }, { -2317, 10, -4 }, { 27219, 10, -4 }, { 11029, 10, -4 }, { 25426, 10, -4 }, { -33319, 10, -4 }, { -9722, 10, -4 }, { 49481, 10, -4 }, { 59729, 10, -4 }, { 70742, 10, -4 }, { 8092, 10, -3 } }, y { { 2098, 10, -3 }, { 9078, 10, -4 }, { -43822, 10, -4 }, { 4074, 10, -4 }, { -3242, 10, -4 }, { 21776, 10, -4 }, { 5, 10, -3 }, { -17125, 10, -4 }, { 596, 10, -4 }, { -23843, 10, -4 }, { 1673, 10, -3 }, { 15378, 10, -4 }, { 969, 10, -3 }, { 13012, 10, -4 }, { -20971, 10, -4 }, { -27, 10, -4 }, { 6951, 10, -4 }, { -14253, 10, -4 }, { -31692, 10, -4 }, { 831, 10, -3 }, { -34993, 10, -4 }, { 8399, 10, -4 }, { -26555, 10, -4 }, { 14402, 10, -4 }, { 518, 10, -4 }, { 12428, 10, -4 }, { -1838, 10, -4 }, { -15045, 10, -4 }, { 1374, 10, -3 }, { 7852, 10, -4 }, { 1109, 10, -4 }, { -22134, 10, -4 }, { -51406, 10, -4 }, { 23383, 10, -4 }, { 20485, 10, -4 }, { 25477, 10, -4 }, { 2023, 10, -4 }, { 28123, 10, -4 }, { 4667, 10, -4 }, { 17717, 10, -4 }, { 26093, 10, -4 }, { 4912, 10, -4 }, { 17804, 10, -4 }, { 2236, 10, -3 }, { 6149, 10, -4 }, { -13217, 10, -4 }, { -1939, 10, -4 }, { -9607, 10, -4 }, { 108, 10, -4 }, { 14911, 10, -4 }, { -17598, 10, -4 }, { -17433, 10, -4 }, { -2777, 10, -3 }, { 16762, 10, -4 }, { -37612, 10, -4 }, { -43743, 10, -4 }, { -33889, 10, -4 }, { -18526, 10, -4 }, { -31405, 10, -4 }, { 20231, 10, -4 }, { 2105, 10, -3 }, { -3137, 10, -4 }, { 6988, 10, -4 }, { -7994, 10, -4 }, { 26154, 10, -4 }, { -6776, 10, -4 }, { -31844, 10, -4 }, { -15315, 10, -4 }, { -18201, 10, -4 }, { -60176, 10, -4 }, { -54997, 10, -4 }, { -45661, 10, -4 }, { 33281, 10, -4 }, { 28319, 10, -4 }, { 33762, 10, -4 }, { -8189, 10, -4 }, { 38338, 10, -4 }, { -3534, 10, -4 } }, z { { 13166, 10, -4 }, { -15467, 10, -4 }, { 1182, 10, -4 }, { 7761, 10, -4 }, { -6901, 10, -4 }, { -1776, 10, -3 }, { -26491, 10, -4 }, { -15133, 10, -4 }, { -3097, 10, -4 }, { 6507, 10, -4 }, { 16, 10, -2 }, { -3293, 10, -4 }, { -14286, 10, -4 }, { 9932, 10, -4 }, { -7255, 10, -4 }, { -7066, 10, -4 }, { 6153, 10, -4 }, { -2733, 10, -4 }, { 2926, 10, -4 }, { 9301, 10, -4 }, { 1993, 10, -4 }, { -3165, 10, -4 }, { -21465, 10, -4 }, { 7809, 10, -4 }, { 22338, 10, -4 }, { -7408, 10, -4 }, { 154, 10, -3 }, { -3013, 10, -4 }, { 314, 10, -3 }, { 6369, 10, -4 }, { -24, 10, -3 }, { 20954, 10, -4 }, { 13166, 10, -4 }, { 81, 10, -2 }, { 9697, 10, -4 }, { -3675, 10, -4 }, { -4776, 10, -4 }, { 2687, 10, -4 }, { 1586, 10, -4 }, { 5317, 10, -4 }, { -508, 10, -3 }, { -22553, 10, -4 }, { -18581, 10, -4 }, { 15472, 10, -4 }, { 16499, 10, -4 }, { -7839, 10, -4 }, { -12662, 10, -4 }, { -5385, 10, -4 }, { 13812, 10, -4 }, { 4786, 10, -4 }, { 718, 10, -3 }, { -9235, 10, -4 }, { 12974, 10, -4 }, { 10196, 10, -4 }, { -8329, 10, -4 }, { 793, 10, -3 }, { -22107, 10, -4 }, { -28575, 10, -4 }, { -24817, 10, -4 }, { -1431, 10, -4 }, { 16374, 10, -4 }, { 23689, 10, -4 }, { 30887, 10, -4 }, { 22847, 10, -4 }, { 4376, 10, -4 }, { -425, 10, -3 }, { 25487, 10, -4 }, { 23365, 10, -4 }, { 25099, 10, -4 }, { 11397, 10, -4 }, { 16081, 10, -4 }, { 21325, 10, -4 }, { 10793, 10, -4 }, { 13643, 10, -4 }, { -5578, 10, -4 }, { -7702, 10, -4 }, { 5545, 10, -4 }, { 3546, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341B06800000001" }, { 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 { 1244472, 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 { 50768, 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 { "10050765 1 18122344571827443937", "10904742 90 18408600379017608304", "11135609 187 18411982430089114113", "11135926 11 18408882937280840349", "11443803 9 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"4366758 6 18334292076340882838", "5028188 123 17060615613004990533", "5776283 40 18200872988920335232", "6057620 51 18201721743641621065", "6669772 16 18333735684977102811", "9849439 229 18410290328774719370", "99344 41 18409167714718441805", "9981440 41 18334585676221884362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77874, 10, -2 }, { 2566, 10, -2 }, { 434, 10, -2 }, { 166, 10, -2 }, { 3272, 10, -2 }, { 643, 10, -2 }, { -31, 10, -2 }, { -2426, 10, -2 }, { -87, 10, -2 }, { -497, 10, -2 }, { 103, 10, -2 }, { -113, 10, -2 }, { 4, 10, -1 }, { 16, 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 { 1615282, 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 { 446, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 42, 6, 4, 22, 10, 44, 28, 16, 29, 39, 46, 24, 26, 40, 33, 21, 38, 51, 32, 50, 43, 45, 30, 47, 34, 11, 49, 7, 23, 25, 27, 12, 9, 41, 18, 35, 31, 8, 19, 5, 13, 15, 48, 14, 2, 36, 20, 3, 37, 17 } } } } }, 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 { "41", "1 -0.18", "10 -0.66", "11 -0.55", "12 0.06", "18 0.36", "19 0.28", "2 1.45", "20 0.36", "21 0.3", "22 0.57", "24 0.28", "26 -0.01", "27 0.09", "28 0.54", "29 0.12", "3 -0.56", "30 0.08", "31 -0.15", "32 0.3", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 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