PC-Compounds ::= { { id { id cid 46505413 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 19, 24, 33, 37, 33, 36, 38, 12, 13, 14, 15, 16, 20, 17, 18, 22, 19, 20, 23, 24, 30, 61, 15, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 19, 21, 49, 50, 51, 52, 53, 24, 54, 55, 56, 57, 58, 25, 26, 27, 59, 28, 60, 29, 62, 29, 63, 33, 31, 32, 34, 64, 35, 65, 36, 66, 36, 67, 39, 68, 69, 40, 70, 71, 72, 73, 74, 75, 76, 77 }, order { double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 21, below 49, 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, 73, 74, 75, 76, 77 }, conformers { { x { { 14229, 10, -4 }, { -539, 10, -4 }, { 14065, 10, -4 }, { -55712, 10, -4 }, { -46893, 10, -4 }, { -47969, 10, -4 }, { 60422, 10, -4 }, { 23821, 10, -4 }, { 8927, 10, -3 }, { 3133, 10, -4 }, { -3451, 10, -4 }, { 47352, 10, -4 }, { 67202, 10, -4 }, { 68774, 10, -4 }, { 37015, 10, -4 }, { 19817, 10, -4 }, { 80918, 10, -4 }, { 82485, 10, -4 }, { 6137, 10, -4 }, { 13636, 10, -4 }, { 18773, 10, -4 }, { 102332, 10, -4 }, { -9125, 10, -4 }, { 9734, 10, -4 }, { -9585, 10, -4 }, { -20642, 10, -4 }, { -21562, 10, -4 }, { -32619, 10, -4 }, { -33079, 10, -4 }, { -14768, 10, -4 }, { -27349, 10, -4 }, { 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10, -4 }, { 32167, 10, -4 }, { 6181, 10, -4 }, { -18314, 10, -4 }, { 43091, 10, -4 }, { 17997, 10, -4 }, { -22383, 10, -4 }, { -36245, 10, -4 }, { -32163, 10, -4 }, { -45669, 10, -4 }, { 50438, 10, -4 }, { 38562, 10, -4 }, { -42972, 10, -4 }, { -27725, 10, -4 }, { 37569, 10, -4 }, { 22395, 10, -4 }, { 34077, 10, -4 }, { -35909, 10, -4 }, { -36329, 10, -4 }, { -51265, 10, -4 } }, z { { 21112, 10, -4 }, { -27045, 10, -4 }, { 1382, 10, -4 }, { -2404, 10, -4 }, { 13569, 10, -4 }, { 11689, 10, -4 }, { 466, 10, -3 }, { -2588, 10, -4 }, { 3402, 10, -4 }, { -4359, 10, -4 }, { -13414, 10, -4 }, { -431, 10, -4 }, { -4906, 10, -4 }, { 7628, 10, -4 }, { 2167, 10, -4 }, { -16137, 10, -4 }, { 412, 10, -4 }, { 12959, 10, -4 }, { -16765, 10, -4 }, { 465, 10, -3 }, { -18867, 10, -4 }, { 8508, 10, -4 }, { -1911, 10, -4 }, { -8952, 10, -4 }, { 7521, 10, -4 }, { -8942, 10, -4 }, { 9919, 10, -4 }, { -6544, 10, -4 }, { 2887, 10, -4 }, { -7028, 10, -4 }, { -12962, 10, -4 }, { 5195, 10, -4 }, { 54, 10, -2 }, { -6671, 10, -4 }, { 11487, 10, -4 }, { 5553, 10, -4 }, { -84, 10, -3 }, { 9401, 10, -4 }, { -10243, 10, -4 }, { 21512, 10, -4 }, { -11071, 10, -4 }, { 4783, 10, -4 }, { -14627, 10, -4 }, { -6644, 10, -4 }, { 15289, 10, -4 }, { -1311, 10, -4 }, { -2615, 10, -4 }, { 12911, 10, -4 }, { -23133, 10, -4 }, { -7228, 10, -4 }, { 9338, 10, -4 }, { 22693, 10, -4 }, { 14604, 10, -4 }, { -18458, 10, -4 }, { -29058, 10, -4 }, { 10296, 10, -4 }, { 1151, 10, -4 }, { 17863, 10, -4 }, { 12477, 10, -4 }, { -15983, 10, -4 }, { -22298, 10, -4 }, { 17135, 10, -4 }, { -12161, 10, -4 }, { -22509, 10, -4 }, { 10404, 10, -4 }, { -1176, 10, -3 }, { 21011, 10, -4 }, { -32, 10, -2 }, { 9514, 10, -4 }, { 566, 10, -4 }, { 7939, 10, -4 }, { -9309, 10, -4 }, { -8117, 10, -4 }, { -20624, 10, -4 }, { 20058, 10, -4 }, { 30459, 10, -4 }, { 23464, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C59DC500000003" }, { 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 { 1247342, 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 { 60901, 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 { "11456790 92 18044388347357843859", "12522641 33 18267016160137141581", "12539745 222 17968369143292484046", "12788726 201 18120671367878359942", "12977781 61 17987258663301251878", "13540713 4 18059028194093607678", "13540713 5 17896334673959923500", "14725015 67 18265898154517313451", "15064986 266 18341609348711561460", "15276724 80 17984700280464157328", "15347590 135 18058743382070103273", "15439362 3 18054509098065625964", 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}, value fval { 1616575, 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 { 4417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 40, 45, 5, 55, 26, 10, 22, 52, 46, 48, 50, 76, 21, 20, 13, 43, 59, 9, 36, 69, 64, 63, 58, 78, 24, 23, 68, 80, 17, 77, 61, 19, 7, 44, 71, 70, 66, 56, 27, 29, 47, 57, 60, 67, 74, 16, 62, 8, 15, 72, 65, 51, 33, 42, 6, 79, 1, 30, 73, 54, 12, 25, 49, 37, 53, 18, 41, 4, 34, 32, 28, 39, 2, 11, 75, 35, 38, 31, 14 } } } } }, 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 { "47", "1 -0.38", "10 -0.24", "11 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