PC-Compounds ::= { { id { id cid 60193619 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 22, 63, 27, 29, 31, 9, 12, 13, 16, 23, 25, 19, 20, 27, 27, 30, 64, 9, 11, 14, 15, 37, 38, 13, 17, 18, 39, 16, 21, 16, 22, 40, 41, 42, 19, 43, 44, 20, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 54, 23, 24, 55, 56, 26, 28, 57, 58, 59, 60, 29, 61, 29, 62, 32, 33, 65, 66, 67, 34, 68, 35, 69, 36, 70, 36, 71, 72 }, 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, double, 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, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 16, bottom 22, below 40, 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 }, conformers { { x { { 31921, 10, -4 }, { -38883, 10, -4 }, { 41399, 10, -4 }, { 18144, 10, -4 }, { 40512, 10, -4 }, { -23395, 10, -4 }, { -41393, 10, -4 }, { 5732, 10, -4 }, { 9285, 10, -4 }, { 7193, 10, -4 }, { 18774, 10, -4 }, { 31632, 10, -4 }, { 19006, 10, -4 }, { -1414, 10, -4 }, { -3651, 10, -4 }, { 30258, 10, -4 }, { 8859, 10, -4 }, { 6718, 10, -4 }, { -15638, 10, -4 }, { -17807, 10, -4 }, { 22043, 10, -4 }, { 39215, 10, -4 }, { 35744, 10, -4 }, { 14815, 10, -4 }, { 54584, 10, -4 }, { 42539, 10, -4 }, { -35019, 10, -4 }, { 21469, 10, -4 }, { 35142, 10, -4 }, { -55239, 10, -4 }, { 55422, 10, -4 }, { -59901, 10, -4 }, { -64205, 10, -4 }, { -7353, 10, -3 }, { -77833, 10, -4 }, { -82497, 10, -4 }, { 0, 10, 0 }, { 14141, 10, -4 }, { -2113, 10, -4 }, { 37315, 10, -4 }, { 19802, 10, -4 }, { 28042, 10, -4 }, { 4466, 10, -4 }, { -2145, 10, -4 }, { -4381, 10, -4 }, { 574, 10, -4 }, { 675, 10, -4 }, { 18674, 10, -4 }, { 15109, 10, -4 }, { -2903, 10, -4 }, { -15668, 10, -4 }, { -20294, 10, -4 }, { -23959, 10, -4 }, { -17818, 10, -4 }, { 49412, 10, -4 }, { 40129, 10, -4 }, { 411, 10, -3 }, { 60527, 10, -4 }, { 56744, 10, -4 }, { 57127, 10, -4 }, { 53141, 10, -4 }, { 15804, 10, -4 }, { 36701, 10, -4 }, { -35679, 10, -4 }, { 58755, 10, -4 }, { 60971, 10, -4 }, { 5767, 10, -3 }, { -5302, 10, -3 }, { -61179, 10, -4 }, { -77161, 10, -4 }, { -84831, 10, -4 }, { -9311, 10, -3 } }, y { { 21264, 10, -4 }, { -11422, 10, -4 }, { -51617, 10, -4 }, { 27108, 10, -4 }, { -2991, 10, -4 }, { 2619, 10, -4 }, { -6034, 10, -4 }, { 5448, 10, -4 }, { 20229, 10, -4 }, { 48913, 10, -4 }, { -1515, 10, -4 }, { 20756, 10, -4 }, { 41332, 10, -4 }, { -1346, 10, -4 }, { 5295, 10, -4 }, { 5771, 10, -4 }, { 63299, 10, -4 }, { 52838, 10, -4 }, { 3839, 10, -4 }, { 10154, 10, -4 }, { -15315, 10, -4 }, { 25449, 10, -4 }, { -15891, 10, -4 }, { -27448, 10, -4 }, { 282, 10, -4 }, { -27896, 10, -4 }, { -5374, 10, -4 }, { -39528, 10, -4 }, { -39731, 10, -4 }, { -7809, 10, -4 }, { -51159, 10, -4 }, { -9131, 10, -4 }, { -8234, 10, -4 }, { -10877, 10, -4 }, { -9979, 10, -4 }, { -113, 10, -2 }, { 25861, 10, -4 }, { 20155, 10, -4 }, { 46314, 10, -4 }, { 23578, 10, -4 }, { 4269, 10, -3 }, { 45987, 10, -4 }, { -84, 10, -4 }, { -12143, 10, -4 }, { -4961, 10, -4 }, { 11317, 10, -4 }, { 7008, 10, -3 }, { 67824, 10, -4 }, { 5032, 10, -3 }, { 52563, 10, -4 }, { 14371, 10, -4 }, { -1803, 10, -4 }, { 9465, 10, -4 }, { 20741, 10, -4 }, { 21766, 10, -4 }, { 36334, 10, -4 }, { -27608, 10, -4 }, { -7709, 10, -4 }, { 9377, 10, -4 }, { 1245, 10, -4 }, { -27507, 10, -4 }, { -48808, 10, -4 }, { 24425, 10, -4 }, { -5304, 10, -4 }, { -61475, 10, -4 }, { -47283, 10, -4 }, { -45685, 10, -4 }, { -8818, 10, -4 }, { -6962, 10, -4 }, { -11902, 10, -4 }, { -1024, 10, -3 }, { -12642, 10, -4 } }, z { { -21922, 10, -4 }, { 19703, 10, -4 }, { -4885, 10, -4 }, { 2434, 10, -4 }, { -359, 10, -4 }, { 9841, 10, -4 }, { -2715, 10, -4 }, { 789, 10, -3 }, { 12129, 10, -4 }, { 806, 10, -4 }, { 4384, 10, -4 }, { 1919, 10, -4 }, { 5933, 10, -4 }, { 1993, 10, -3 }, { -4546, 10, -4 }, { 185, 10, -3 }, { -3127, 10, -4 }, { -1367, 10, -3 }, { 22189, 10, -4 }, { -1452, 10, -4 }, { 2316, 10, -4 }, { -10592, 10, -4 }, { -456, 10, -4 }, { 2403, 10, -4 }, { -1445, 10, -4 }, { -2857, 10, -4 }, { 9669, 10, -4 }, { -16, 10, -4 }, { -2564, 10, -4 }, { -5155, 10, -4 }, { -7434, 10, -4 }, { -18235, 10, -4 }, { 552, 10, -3 }, { -20641, 10, -4 }, { 3117, 10, -4 }, { -9964, 10, -4 }, { 13394, 10, -4 }, { 22004, 10, -4 }, { 5693, 10, -4 }, { 10889, 10, -4 }, { 16803, 10, -4 }, { 1887, 10, -4 }, { 29109, 10, -4 }, { 18314, 10, -4 }, { -8414, 10, -4 }, { -12684, 10, -4 }, { -1031, 10, -4 }, { -244, 10, -3 }, { -20039, 10, -4 }, { -18639, 10, -4 }, { 25189, 10, -4 }, { 30331, 10, -4 }, { -1043, 10, -3 }, { 1361, 10, -4 }, { -1144, 10, -3 }, { -11038, 10, -4 }, { 42, 10, -2 }, { 307, 10, -3 }, { 4202, 10, -4 }, { -12023, 10, -4 }, { -4988, 10, -4 }, { 88, 10, -4 }, { -29777, 10, -4 }, { -11066, 10, -4 }, { -8976, 10, -4 }, { 1178, 10, -4 }, { -16651, 10, -4 }, { -26644, 10, -4 }, { 15848, 10, -4 }, { -30825, 10, -4 }, { 1142, 10, -3 }, { -11836, 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 "03967B5300000001" }, { 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 { 1188191, 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 { 6107, 10, -2 } }, { urn { label "Fingerprint", name "Shape", 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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 { 1526063, 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 { 3836, 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, 38, 17, 22, 9, 47, 35, 58, 21, 42, 27, 61, 45, 29, 34, 26, 44, 19, 16, 31, 57, 20, 60, 49, 8, 59, 4, 5, 36, 51, 12, 41, 54, 6, 50, 56, 43, 33, 3, 32, 53, 24, 7, 48, 46, 11, 14, 18, 28, 39, 13, 23, 30, 10, 40, 52, 55, 37, 2, 15, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific 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