PC-Compounds ::= { { id { id cid 60187344 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 39 }, aid2 { 20, 59, 22, 26, 37, 34, 39, 9, 13, 18, 15, 16, 22, 14, 19, 51, 9, 10, 11, 12, 40, 41, 14, 17, 15, 42, 43, 16, 44, 45, 14, 20, 46, 47, 48, 49, 50, 19, 21, 24, 52, 53, 23, 54, 55, 25, 56, 27, 26, 57, 28, 29, 26, 58, 30, 31, 32, 60, 33, 61, 35, 62, 36, 63, 34, 64, 34, 65, 38, 66, 38, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 20, bottom 14, below 46, parity counterclockwise, 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 }, conformers { { x { { -12346, 10, -4 }, { 10103, 10, -4 }, { -68488, 10, -4 }, { 66899, 10, -4 }, { 9616, 10, -4 }, { 7814, 10, -4 }, { -26596, 10, -4 }, { -3286, 10, -4 }, { 7948, 10, -4 }, { -15358, 10, -4 }, { -6854, 10, -4 }, { 1862, 10, -4 }, { -2365, 10, -4 }, { -14489, 10, -4 }, { 4256, 10, -4 }, { 12453, 10, -4 }, { -28647, 10, -4 }, { 21985, 10, -4 }, { -35437, 10, -4 }, { -4241, 10, -4 }, { -35631, 10, -4 }, { 7118, 10, -4 }, { -48799, 10, -4 }, { 33952, 10, -4 }, { -48993, 10, -4 }, { -55478, 10, -4 }, { 2274, 10, -4 }, { 42619, 10, -4 }, { 36359, 10, -4 }, { 1128, 10, -3 }, { -11336, 10, -4 }, { 53693, 10, -4 }, { 47434, 10, -4 }, { 56101, 10, -4 }, { 6677, 10, -4 }, { -15941, 10, -4 }, { -74571, 10, -4 }, { -6935, 10, -4 }, { 75346, 10, -4 }, { 17342, 10, -4 }, { 5582, 10, -4 }, { -923, 10, -3 }, { -15877, 10, -4 }, { -6572, 10, -4 }, { 5826, 10, -4 }, { -1446, 10, -4 }, { 13301, 10, -4 }, { 959, 10, -4 }, { 14723, 10, -4 }, { 21838, 10, -4 }, { -28732, 10, -4 }, { 21615, 10, -4 }, { 23511, 10, -4 }, { -8977, 10, -4 }, { 5185, 10, -4 }, { -30797, 10, -4 }, { -53244, 10, -4 }, { -54281, 10, -4 }, { -13531, 10, -4 }, { 40863, 10, -4 }, { 29673, 10, -4 }, { 21906, 10, -4 }, { -18439, 10, -4 }, { 60009, 10, -4 }, { 49255, 10, -4 }, { 13688, 10, -4 }, { -2654, 10, -3 }, { -69715, 10, -4 }, { -7504, 10, -3 }, { -84902, 10, -4 }, { -10522, 10, -4 }, { 83419, 10, -4 }, { 80032, 10, -4 }, { 70021, 10, -4 } }, y { { 4797, 10, -3 }, { -39067, 10, -4 }, { 12641, 10, -4 }, { 13791, 10, -4 }, { 24002, 10, -4 }, { -24058, 10, -4 }, { 30794, 10, -4 }, { 2296, 10, -4 }, { 10013, 10, -4 }, { 11485, 10, -4 }, { -10631, 10, -4 }, { -148, 10, -3 }, { 3231, 10, -3 }, { 24973, 10, -4 }, { -21113, 10, -4 }, { -12523, 10, -4 }, { 9158, 10, -4 }, { 29799, 10, -4 }, { 21386, 10, -4 }, { 36407, 10, -4 }, { -2037, 10, -4 }, { -36598, 10, -4 }, { 22871, 10, -4 }, { 25556, 10, -4 }, { -695, 10, -4 }, { 11581, 10, -4 }, { -47927, 10, -4 }, { 15815, 10, -4 }, { 31347, 10, -4 }, { -55658, 10, -4 }, { -50965, 10, -4 }, { 11864, 10, -4 }, { 27398, 10, -4 }, { 17657, 10, -4 }, { -66431, 10, -4 }, { -61737, 10, -4 }, { 25487, 10, -4 }, { -69468, 10, -4 }, { 3785, 10, -4 }, { 4521, 10, -4 }, { 9921, 10, -4 }, { -8235, 10, -4 }, { -15245, 10, -4 }, { -5013, 10, -4 }, { 735, 10, -3 }, { 41401, 10, -4 }, { -17587, 10, -4 }, { -30063, 10, -4 }, { -154, 10, -2 }, { -9082, 10, -4 }, { 40584, 10, -4 }, { 4077, 10, -3 }, { 27457, 10, -4 }, { 28515, 10, -4 }, { 39126, 10, -4 }, { -11713, 10, -4 }, { 32712, 10, -4 }, { -9387, 10, -4 }, { 50396, 10, -4 }, { 11227, 10, -4 }, { 38939, 10, -4 }, { -53375, 10, -4 }, { -44996, 10, -4 }, { 4248, 10, -4 }, { 3194, 10, -3 }, { -7245, 10, -3 }, { -641, 10, -2 }, { 32849, 10, -4 }, { 28806, 10, -4 }, { 24492, 10, -4 }, { -77853, 10, -4 }, { 1935, 10, -4 }, { 7254, 10, -4 }, { -5694, 10, -4 } }, z { { -25183, 10, -4 }, { 20516, 10, -4 }, { 14491, 10, -4 }, { 17946, 10, -4 }, { -7341, 10, -4 }, { 2732, 10, -4 }, { -2875, 10, -4 }, { -3792, 10, -4 }, { -11819, 10, -4 }, { -2391, 10, -4 }, { -11658, 10, -4 }, { 10428, 10, -4 }, { -10153, 10, -4 }, { -5284, 10, -4 }, { -11189, 10, -4 }, { 10396, 10, -4 }, { 2469, 10, -4 }, { -12482, 10, -4 }, { 1878, 10, -4 }, { -24845, 10, -4 }, { 7508, 10, -4 }, { 8841, 10, -4 }, { 5788, 10, -4 }, { -4392, 10, -4 }, { 11462, 10, -4 }, { 10569, 10, -4 }, { 856, 10, -4 }, { -9347, 10, -4 }, { 8069, 10, -4 }, { -647, 10, -3 }, { 608, 10, -4 }, { -1842, 10, -4 }, { 15573, 10, -4 }, { 10616, 10, -4 }, { -14043, 10, -4 }, { -6964, 10, -4 }, { 13331, 10, -4 }, { -1429, 10, -3 }, { 12279, 10, -4 }, { -10825, 10, -4 }, { -22552, 10, -4 }, { -221, 10, -2 }, { -7519, 10, -4 }, { 16513, 10, -4 }, { 15597, 10, -4 }, { -4041, 10, -4 }, { -16263, 10, -4 }, { -16505, 10, -4 }, { 20714, 10, -4 }, { 5928, 10, -4 }, { -4211, 10, -4 }, { -1191, 10, -3 }, { -23102, 10, -4 }, { -30791, 10, -4 }, { -29659, 10, -4 }, { 8459, 10, -4 }, { 4964, 10, -4 }, { 15296, 10, -4 }, { -34524, 10, -4 }, { -19042, 10, -4 }, { 12041, 10, -4 }, { -6349, 10, -4 }, { 6271, 10, -4 }, { -6285, 10, -4 }, { 25274, 10, -4 }, { -19749, 10, -4 }, { -716, 10, -3 }, { 19828, 10, -4 }, { 2903, 10, -4 }, { 1682, 10, -3 }, { -20188, 10, -4 }, { 19441, 10, -4 }, { 3006, 10, -4 }, { 10947, 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 "039662D000000001" }, { 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 { 1280268, 10, -4 } }, { urn { label "Feature", name 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Software", release "2019.06.18" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "5 7 10 14 17 19 rings", "6 17 19 21 23 25 26 rings", "6 24 28 29 32 33 34 rings", "6 27 30 31 35 36 38 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }