PC-Compounds ::= { { id { id cid 44216237 }, 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 }, element { f, f, f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 40, 41, 41 }, aid2 { 17, 17, 42, 42, 42, 43, 43, 43, 44, 19, 53, 25, 15, 18, 20, 20, 26, 24, 25, 31, 16, 19, 45, 17, 46, 47, 18, 48, 49, 50, 51, 21, 23, 52, 25, 27, 29, 30, 24, 28, 26, 54, 32, 33, 34, 37, 55, 56, 57, 58, 59, 60, 61, 62, 63, 35, 64, 36, 65, 39, 40, 38, 43, 38, 42, 41, 66, 67, 44, 68, 69, 70, 71, 44, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 16, bottom 19, below 45, 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, 68, 69, 70, 71, 72 }, conformers { { x { { 77094, 10, -4 }, { 78047, 10, -4 }, { -55115, 10, -4 }, { -55427, 10, -4 }, { -70484, 10, -4 }, { -33034, 10, -4 }, { -54095, 10, -4 }, { -39039, 10, -4 }, { -21582, 10, -4 }, { 60288, 10, -4 }, { 282, 10, -4 }, { 52695, 10, -4 }, { 36358, 10, -4 }, { -652, 10, -4 }, { 63846, 10, -4 }, { 74672, 10, -4 }, { 7216, 10, -3 }, { 57057, 10, -4 }, { 68454, 10, -4 }, { 3944, 10, -3 }, { 30088, 10, -4 }, { -21015, 10, -4 }, { 16712, 10, -4 }, { 13148, 10, -4 }, { -6213, 10, -4 }, { 23257, 10, -4 }, { -30999, 10, -4 }, { 6737, 10, -4 }, { -24644, 10, -4 }, { -219, 10, -2 }, { -8056, 10, -4 }, { -31819, 10, -4 }, { -39255, 10, -4 }, { 592, 10, -4 }, { -40894, 10, -4 }, { -48329, 10, -4 }, { 3317, 10, -4 }, { -49149, 10, -4 }, { -8974, 10, -4 }, { 3999, 10, -4 }, { -6249, 10, -4 }, { -57159, 10, -4 }, { -41766, 10, -4 }, { -12396, 10, -4 }, { 61049, 10, -4 }, { 84823, 10, -4 }, { 73167, 10, -4 }, { 54427, 10, -4 }, { 52806, 10, -4 }, { 67788, 10, -4 }, { 78761, 10, -4 }, { 32681, 10, -4 }, { 63429, 10, -4 }, { 21168, 10, -4 }, { -18616, 10, -4 }, { -35185, 10, -4 }, { -22851, 10, -4 }, { -13637, 10, -4 }, { -2179, 10, -3 }, { -31197, 10, -4 }, { -15107, 10, -4 }, { -1039, 10, -4 }, { -13207, 10, -4 }, { -25263, 10, -4 }, { -38896, 10, -4 }, { 8112, 10, -4 }, { -56218, 10, -4 }, { -13842, 10, -4 }, { 14587, 10, -4 }, { 1697, 10, -4 }, { -1755, 10, -4 }, { -8893, 10, -4 } }, y { { -2412, 10, -3 }, { -11583, 10, -4 }, { 17412, 10, -4 }, { -431, 10, -3 }, { 6254, 10, -4 }, { -1587, 10, -3 }, { -18455, 10, -4 }, { -29014, 10, -4 }, { -4115, 10, -3 }, { 2907, 10, -3 }, { 23772, 10, -4 }, { 319, 10, -4 }, { 17211, 10, -4 }, { 15807, 10, -4 }, { 9113, 10, -4 }, { -765, 10, -4 }, { -12966, 10, -4 }, { -1358, 10, -3 }, { 17525, 10, -4 }, { 4161, 10, -4 }, { -5753, 10, -4 }, { 26992, 10, -4 }, { -2036, 10, -4 }, { 11294, 10, -4 }, { 22056, 10, -4 }, { 20446, 10, -4 }, { 15643, 10, -4 }, { -12234, 10, -4 }, { 32517, 10, -4 }, { 3913, 10, -3 }, { 13612, 10, -4 }, { 4875, 10, -4 }, { 16094, 10, -4 }, { -19129, 10, -4 }, { -5441, 10, -4 }, { 5776, 10, -4 }, { -15107, 10, -4 }, { -4991, 10, -4 }, { -28896, 10, -4 }, { -16324, 10, -4 }, { -24875, 10, -4 }, { 6249, 10, -4 }, { -1696, 10, -3 }, { -3177, 10, -3 }, { 1556, 10, -3 }, { 3158, 10, -4 }, { -3341, 10, -4 }, { -17465, 10, -4 }, { -19974, 10, -4 }, { 12071, 10, -4 }, { 20936, 10, -4 }, { -162, 10, -2 }, { 34287, 10, -4 }, { 3102, 10, -3 }, { 41367, 10, -4 }, { 35515, 10, -4 }, { 2531, 10, -3 }, { 4609, 10, -3 }, { 37161, 10, -4 }, { 447, 10, -2 }, { 5391, 10, -4 }, { 11266, 10, -4 }, { 22457, 10, -4 }, { 4361, 10, -4 }, { 24377, 10, -4 }, { -9976, 10, -4 }, { -13038, 10, -4 }, { -34387, 10, -4 }, { -18324, 10, -4 }, { -5948, 10, -4 }, { -22659, 10, -4 }, { -27138, 10, -4 } }, z { { 5986, 10, -4 }, { -11807, 10, -4 }, { -27472, 10, -4 }, { -28377, 10, -4 }, { -16884, 10, -4 }, { 32052, 10, -4 }, { 27304, 10, -4 }, { 15805, 10, -4 }, { -14317, 10, -4 }, { -8408, 10, -4 }, { 19235, 10, -4 }, { 492, 10, -4 }, { 1462, 10, -4 }, { -2524, 10, -4 }, { 4288, 10, -4 }, { 8879, 10, -4 }, { 279, 10, -4 }, { -1228, 10, -4 }, { -7601, 10, -4 }, { -261, 10, -4 }, { -2758, 10, -4 }, { 8407, 10, -4 }, { -3538, 10, -4 }, { -1821, 10, -4 }, { 8822, 10, -4 }, { 635, 10, -4 }, { 5761, 10, -4 }, { -6141, 10, -4 }, { 22489, 10, -4 }, { -1153, 10, -4 }, { -1502, 10, -3 }, { 1459, 10, -3 }, { -5474, 10, -4 }, { 4311, 10, -4 }, { 12183, 10, -4 }, { -788, 10, -3 }, { -19356, 10, -4 }, { 948, 10, -4 }, { 1549, 10, -4 }, { 18596, 10, -4 }, { -22118, 10, -4 }, { -19888, 10, -4 }, { 2162, 10, -3 }, { -11665, 10, -4 }, { 12714, 10, -4 }, { 7777, 10, -4 }, { 19434, 10, -4 }, { -11125, 10, -4 }, { 6593, 10, -4 }, { -17073, 10, -4 }, { -6195, 10, -4 }, { -4111, 10, -4 }, { -15988, 10, -4 }, { 1959, 10, -4 }, { 24893, 10, -4 }, { 23028, 10, -4 }, { 30549, 10, -4 }, { 778, 10, -4 }, { -11829, 10, -4 }, { 631, 10, -4 }, { -1376, 10, -3 }, { -23081, 10, -4 }, { -18431, 10, -4 }, { 23236, 10, -4 }, { -12452, 10, -4 }, { -2766, 10, -3 }, { -93, 10, -3 }, { 9562, 10, -4 }, { 20533, 10, -4 }, { 21192, 10, -4 }, { 25441, 10, -4 }, { -32404, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A2AFAD00000001" }, { 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 { 1620913, 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 { 45671, 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 { "11007060 377 17917986192076392480", "11135926 11 18262237720956112147", "11513181 2 17772758173431743687", "11578080 2 16154818021445589775", "12128747 34 18187374207720565234", "12156800 1 10248691782039495251", "12422481 6 18271534156331039886", "131258 38 17251466872967123771", "13782708 43 18202008686248244812", "13811026 1 18334011713491663626", "13911987 19 18342168973806115677", "14068700 675 17703498952851867137", "14856354 85 16225767428069640271", "15064986 266 18334865991763334681", "15183329 4 18060138748081807638", "15324884 4 18048017856583872385", "15781502 13 13900191586977657365", "19958102 18 17989211430317019470", "23559900 14 18261671575247375129", "23569943 247 16843055100792479542", "3383291 50 18201996600089507094", "392239 28 18271823344657213673", "4258327 124 18113907104432505180", "57527358 35 16806464680658474109", "6009941 240 17603583023762390586", "6086070 43 17488741323975409034", "6376802 137 16988840592146737033", "9896288 288 17773045163162403401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 81335, 10, -2 }, { 1771, 10, -2 }, { 41, 10, -1 }, { 232, 10, -2 }, { 2849, 10, -2 }, { 15, 10, -2 }, { -31, 10, -2 }, { 6, 10, -1 }, { 237, 10, -2 }, { -188, 10, -2 }, { -2, 10, -1 }, { -475, 10, -2 }, { 74, 10, -2 }, { 58, 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 { 1774407, 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 { 4471, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 64, 25, 26, 77, 33, 51, 61, 74, 15, 67, 63, 36, 12, 78, 66, 83, 44, 30, 73, 46, 84, 70, 54, 43, 62, 48, 57, 71, 47, 53, 40, 41, 75, 50, 52, 13, 37, 79, 4, 59, 21, 76, 32, 34, 22, 3, 19, 42, 81, 68, 38, 55, 58, 18, 16, 49, 11, 24, 39, 2, 14, 29, 35, 82, 72, 9, 69, 17, 27, 56, 31, 45, 7, 6, 60, 65, 5, 20, 23, 10, 28, 8 } } } } }, 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 -0.34", "10 -0.68", "11 -0.57", "12 -0.84", "13 -0.62", "14 -0.48", "15 0.37", "17 0.68", "18 0.37", "19 0.28", "2 -0.34", "20 0.41", "21 -0.15", "22 0.2", "24 0.12", "25 0.57", "26 0.16", "27 -0.14", "3 -0.34", "31 0.3", "32 -0.15", "33 -0.15", "34 -0.14", "35 -0.14", "36 -0.14", "37 -0.15", "38 -0.15", "39 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covalent-unit 1, tautomers 1 } } }