1
  ChemDraw11131710142D

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   22.7415  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   72.3900  -27.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   68.1582   -0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   54.7233   12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -31.8736  -42.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   50.8391  -60.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.4758  -71.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.4758    0.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   84.6697  -36.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   58.7776  -54.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626  -19.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5260   -5.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3000    0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   74.0324  -50.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498  -80.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0066    7.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3496    7.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   22.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.7706   15.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   69.6745    9.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   57.3341   27.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  2  0  0  0  0
  2 19  2  0  0  0  0
  5 20  1  1  0  0  0
 12 21  1  1  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
  6 25  1  1  0  0  0
  6 26  1  6  0  0  0
  1 27  1  1  0  0  0
  1 28  1  6  0  0  0
  7 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  6  0  0  0
  8 32  1  1  0  0  0
 13 33  1  1  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 14 36  1  1  0  0  0
 14 37  1  6  0  0  0
 13 38  1  6  0  0  0
 16 39  1  6  0  0  0
 17 40  1  6  0  0  0
  3 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  ZZC   1 2
M  ZZC   2 3
M  ZZC   3 4
M  ZZC   4 5
M  ZZC   5 10
M  ZZC   6 1
M  ZZC   7 6
M  ZZC   8 7
M  ZZC   9 8
M  ZZC  10 9
M  ZZC  11 14
M  ZZC  12 13
M  ZZC  13 12
M  ZZC  14 11
M  ZZC  15 17
M  ZZC  16 16
M  ZZC  17 15
M  ZZC  20 19
M  ZZC  21 18
M  ZZC  22 H8
M  ZZC  23 H9
M  ZZC  24 H14
M  ZZC  25 1eq
M  ZZC  26 1ax
M  ZZC  27 2ax
M  ZZC  28 2eq
M  ZZC  29 6ax
M  ZZC  30 6eq
M  ZZC  31 7ax
M  ZZC  32 7eq
M  ZZC  33 12eq
M  ZZC  34 16eq
M  ZZC  35 15ax
M  ZZC  36 11ax
M  ZZC  37 11eq
M  ZZC  38 12ax
M  ZZC  39 16ax
M  ZZC  40 15eq
M  ZZC  41 20
M  ZZC  42 21
M  ZZC  43 22
M  ZZC  44 23
M  ZZC  45 24
M  ZZC  46 25
M  ZZC  47 26
M  END

>  <NMREDATA_VERSION>
1.1\

>  <NMREDATA_ID>
Path=Androsten_forMult_analysis1.nmredata.sdf\

>  <NMREDATA_SOLVENT>
CDCl3\

>  <NMREDATA_TEMPERATURE>
297.9845886230469\

>  <NMREDATA_FORMULA>
C19H26O2\

>  <NMREDATA_SMILES>
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)C\

>  <NMREDATA_INCHI>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1\

>  <NMREDATA_ASSIGNMENT>
H4, 5.75 , 41\
11ax, 1.45 , 36\
11eq, 1.69 , 37\
12ax, 1.27 , 38\
12eq, 1.86 , 33\
15ax, 1.57 , 35\
15eq, 1.97 , 40\
16ax, 2.10 , 39\
16eq, 2.47 , 34\
1ax, 1.71 , 27\
1eq, 2.04 , 28\
2ax, 2.43 , 26\
2eq, 2.35 , 25\
6ax, 2.43 , 29\
6eq, 2.33 , 30\
7ax, 1.11 , 31\
7eq, 1.97 , 32\
H14, 1.29 , 24\
H8, 1.73 , 22\
H9, 0.99 , 23\

>  <NMREDATA_J>
JH4, 6ax, 1.76\
JH9, 11ax, 12.51\
JH9, 7ax, 4.19\
JH9, H8, 10.55\
JH14, 15ax, 12.76\
JH14, 15eq, 5.91\
JH14, H8, 10.90\
J12ax, 11ax, 13.44\
J12ax, 6eq, 4.19\
J12ax, 12eq, 13.01\
J12ax, 11ax, 13.44\
J12ax, 6eq, 4.19\
J12ax, 12eq, 13.01\
J15ax, H14, 12.76\
J15ax, 15eq, -12.42\
J15ax, 16eq, 9.00\
J15ax, 16ax, 9.29\
J11ax, H9, 12.51\
J11ax, 12ax, 13.44\
J11ax, 12eq, 4.04\
J11ax, 11eq, 13.70\
J15eq, H14, 5.91\
J15eq, 15ax, -12.42\
J15eq, 16eq, 0.89\
J15eq, 16ax, 9.07\
J16eq, 15ax, 9.00\
J16eq, 15eq, 0.89\
J16eq, 16ax, 19.41\
J7ax, H9, 4.19\
J7ax, H8, 11.81\
J7ax, 6ax, 13.95\
J7ax, 7eq, -12.85\
J1eq, 2ax, 5.16\
J1eq, 2eq, 3.09\
J1eq, 1ax, -13.39\
JH8, H9, 10.55\
JH8, H14, 10.90\
JH8, 7ax, 11.81\
JH8, 7eq, 3.54\
J6ax, 20, 1.76\
J6ax, 7ax, 13.95\
J6ax, 6eq, -14.56\
J6ax, 7eq, 5.42\
J2ax, 1eq, 5.16\
J2ax, 2eq, 16.75\
J2ax, 1ax, 14.96\
J2eq, 1eq, 3.09\
J2eq, 2ax, 16.75\
J2eq, 1ax, 4.41\
J6eq, 12ax, 4.19\
J6eq, 6ax, -14.56\
J6eq, 7eq, 2.45\
J16ax, 15ax, 9.29\
J16ax, 15eq, 9.07\
J16ax, 16eq, 19.41\
J7eq, 7ax, -12.85\
J7eq, H8, 3.54\
J7eq, 6ax, 5.42\
J7eq, 6eq, 2.45\
J12eq, 12ax, 13.01\
J12eq, 11ax, 4.04\
J12eq, 11eq, 2.74\
J1ax, 1eq, -13.39\
J1ax, 2ax, 14.96\
J1ax, 2eq, 4.41\
J11eq, 11ax, 13.70\
J11eq, 12eq, 2.74\

>  <NMREDATA_1D_1H>
Larmor=500.133088507\
Spectrum_Location=file:\
MD5=\
Pulseprogram=zg30\
5.9096, I=6.30, E=112.78, W=0.0031\
5.7515, I=1155.46, E=23594.88, W=0.0036\
5.7490, I=1303.37, E=19235.93, W=0.0026\
5.7468, I=1187.90, E=24257.26, W=0.0036\
5.7358, I=22.29, E=398.92, W=0.0031\
5.7339, I=21.21, E=313.02, W=0.0026\
5.7319, I=17.04, E=294.43, W=0.0030\
5.5898, I=6.13, E=90.47, W=0.0026\
2.5873, I=5.36, E=79.09, W=0.0026\
2.5755, I=3.07, E=54.88, W=0.0031\
2.5573, I=3.64, E=62.87, W=0.0030\
2.5474, I=3.87, E=69.20, W=0.0031\
2.5419, I=4.76, E=70.24, W=0.0026\
2.5273, I=5.61, E=100.34, W=0.0031\
2.5229, I=4.55, E=81.43, W=0.0031\
2.5141, I=4.42, E=69.43, W=0.0028\
2.5018, I=362.28, E=6484.93, W=0.0031\
2.4993, I=376.75, E=6509.79, W=0.0030\
2.4894, I=5.72, E=62.94, W=0.0019\
2.4839, I=397.38, E=5864.79, W=0.0026\
2.4814, I=384.00, E=6635.06, W=0.0030\
2.4635, I=678.13, E=10008.29, W=0.0026\
2.4605, I=561.15, E=8281.76, W=0.0026\
2.4534, I=340.95, E=5891.11, W=0.0030\
2.4492, I=115.40, E=1703.19, W=0.0026\
2.4451, I=447.46, E=7731.57, W=0.0030\
2.4429, I=416.67, E=7199.60, W=0.0030\
2.4347, I=456.94, E=8179.25, W=0.0031\
2.4300, I=680.42, E=10042.12, W=0.0026\
2.4248, I=477.43, E=8546.02, W=0.0031\
2.4195, I=735.51, E=12708.74, W=0.0030\
2.4066, I=218.62, E=3777.47, W=0.0030\
2.4030, I=357.32, E=6174.09, W=0.0030\
2.4008, I=656.18, E=11337.94, W=0.0030\
2.3959, I=294.48, E=5271.23, W=0.0031\
2.3909, I=675.63, E=12735.31, W=0.0033\
2.3769, I=210.94, E=2982.04, W=0.0025\
2.3747, I=276.62, E=4951.63, W=0.0031\
2.3706, I=363.49, E=5364.65, W=0.0026\
2.3687, I=302.30, E=2562.13, W=0.0015\
2.3670, I=475.49, E=7017.51, W=0.0026\
2.3651, I=387.39, E=5717.30, W=0.0026\
2.3607, I=301.67, E=4264.80, W=0.0025\
2.3585, I=264.96, E=3329.63, W=0.0022\
2.3500, I=272.08, E=4701.25, W=0.0030\
2.3450, I=432.14, E=7735.39, W=0.0031\
2.3409, I=562.49, E=10068.75, W=0.0031\
2.3365, I=480.72, E=7094.79, W=0.0026\
2.3310, I=46.80, E=514.62, W=0.0019\
2.3269, I=54.30, E=682.34, W=0.0022\
2.3247, I=55.43, E=696.53, W=0.0022\
2.3205, I=208.56, E=3733.33, W=0.0031\
2.3156, I=244.58, E=4377.96, W=0.0031\
2.3117, I=212.18, E=3131.43, W=0.0026\
2.3068, I=173.30, E=3102.10, W=0.0031\
2.2983, I=7.47, E=234.54, W=0.0055\
2.2939, I=5.34, E=78.83, W=0.0026\
2.2886, I=5.05, E=90.39, W=0.0031\
2.2757, I=4.70, E=54.55, W=0.0020\
2.2691, I=4.42, E=92.98, W=0.0037\
2.2647, I=3.86, E=66.69, W=0.0030\
2.2487, I=6.04, E=89.11, W=0.0026\
2.2454, I=4.69, E=81.05, W=0.0030\
2.2273, I=2.43, E=41.97, W=0.0030\
2.2031, I=3.93, E=70.34, W=0.0031\
2.1962, I=4.85, E=98.96, W=0.0036\
2.1676, I=2.13, E=38.14, W=0.0031\
2.1618, I=3.50, E=51.64, W=0.0026\
2.1374, I=343.14, E=5928.99, W=0.0030\
2.1313, I=11.69, E=135.81, W=0.0020\
2.1192, I=815.35, E=12807.54, W=0.0028\
2.1011, I=524.74, E=7744.39, W=0.0026\
2.0986, I=356.84, E=4145.37, W=0.0020\
2.0901, I=1.14, E=12.54, W=0.0019\
2.0804, I=660.12, E=11406.06, W=0.0030\
2.0744, I=16.53, E=233.67, W=0.0025\
2.0623, I=461.08, E=7966.93, W=0.0030\
2.0598, I=304.21, E=3534.07, W=0.0020\
2.0535, I=347.80, E=6225.75, W=0.0031\
2.0499, I=301.88, E=4455.35, W=0.0026\
2.0436, I=236.68, E=3717.80, W=0.0028\
2.0331, I=317.99, E=5494.54, W=0.0030\
2.0268, I=401.12, E=7180.19, W=0.0031\
2.0230, I=368.39, E=6594.22, W=0.0031\
2.0166, I=297.41, E=6073.13, W=0.0036\
2.0037, I=186.12, E=2631.17, W=0.0025\
2.0012, I=196.43, E=3393.99, W=0.0030\
1.9949, I=97.42, E=1377.28, W=0.0025\
1.9919, I=139.32, E=1180.80, W=0.0015\
1.9897, I=329.71, E=6937.60, W=0.0037\
1.9831, I=290.70, E=5203.64, W=0.0031\
1.9792, I=235.04, E=3322.82, W=0.0025\
1.9767, I=260.88, E=4097.83, W=0.0028\
1.9718, I=144.34, E=2494.01, W=0.0030\
1.9677, I=117.02, E=1727.10, W=0.0026\
1.9646, I=215.23, E=3176.44, W=0.0026\
1.9616, I=182.84, E=2124.10, W=0.0020\
1.9583, I=313.99, E=5620.49, W=0.0031\
1.9536, I=144.41, E=1677.58, W=0.0020\
1.9512, I=209.94, E=3098.43, W=0.0026\
1.9498, I=220.16, E=3249.33, W=0.0026\
1.9468, I=239.17, E=4132.64, W=0.0030\
1.9217, I=4.61, E=82.50, W=0.0031\
1.9094, I=3.44, E=81.00, W=0.0041\
1.8995, I=2.29, E=28.75, W=0.0022\
1.8915, I=2.65, E=37.42, W=0.0025\
1.8794, I=279.23, E=4998.28, W=0.0031\
1.8742, I=354.72, E=5235.12, W=0.0026\
1.8709, I=361.28, E=6466.90, W=0.0031\
1.8656, I=310.32, E=5554.85, W=0.0031\
1.8533, I=308.37, E=6488.71, W=0.0037\
1.8480, I=398.83, E=7139.16, W=0.0031\
1.8450, I=394.60, E=5823.80, W=0.0026\
1.8395, I=330.52, E=6954.79, W=0.0037\
1.8225, I=5.12, E=91.66, W=0.0031\
1.8062, I=5.74, E=156.83, W=0.0048\
1.7996, I=4.87, E=102.40, W=0.0037\
1.7664, I=125.46, E=2639.98, W=0.0037\
1.7592, I=123.42, E=2597.03, W=0.0037\
1.7449, I=345.45, E=6183.63, W=0.0031\
1.7421, I=408.95, E=7320.38, W=0.0031\
1.7377, I=388.62, E=5735.53, W=0.0026\
1.7306, I=248.35, E=5225.69, W=0.0037\
1.7215, I=264.08, E=5807.38, W=0.0039\
1.7138, I=643.46, E=15561.16, W=0.0042\
1.7105, I=205.07, E=2382.29, W=0.0020\
1.7047, I=363.06, E=5358.32, W=0.0026\
1.7017, I=606.92, E=14677.35, W=0.0042\
1.6962, I=188.76, E=2785.84, W=0.0026\
1.6929, I=184.43, E=2897.07, W=0.0028\
1.6877, I=122.45, E=1731.14, W=0.0025\
1.6827, I=148.60, E=2334.13, W=0.0028\
1.6772, I=259.29, E=3826.78, W=0.0026\
1.6745, I=503.49, E=10594.40, W=0.0037\
1.6690, I=308.97, E=5530.58, W=0.0031\
1.6657, I=179.80, E=2653.56, W=0.0026\
1.6605, I=123.79, E=2333.41, W=0.0033\
1.6456, I=7.41, E=139.72, W=0.0033\
1.6104, I=188.64, E=3259.55, W=0.0030\
1.5923, I=348.70, E=6025.06, W=0.0030\
1.5854, I=337.49, E=6891.57, W=0.0036\
1.5741, I=130.52, E=1845.16, W=0.0025\
1.5672, I=656.65, E=11754.20, W=0.0031\
1.5606, I=187.99, E=2774.50, W=0.0026\
1.5488, I=314.78, E=5634.65, W=0.0031\
1.5422, I=384.68, E=6646.77, W=0.0030\
1.5348, I=5.09, E=63.97, W=0.0022\
1.5309, I=1.80, E=26.53, W=0.0026\
1.5241, I=172.80, E=2550.35, W=0.0026\
1.4966, I=150.97, E=2702.36, W=0.0031\
1.4883, I=148.15, E=2651.94, W=0.0031\
1.4699, I=357.68, E=8427.54, W=0.0041\
1.4633, I=277.48, E=4095.25, W=0.0026\
1.4613, I=331.08, E=6966.54, W=0.0037\
1.4448, I=354.26, E=6341.38, W=0.0031\
1.4426, I=286.60, E=4229.88, W=0.0026\
1.4366, I=359.75, E=6439.54, W=0.0031\
1.4341, I=223.79, E=3302.88, W=0.0026\
1.4176, I=198.10, E=3545.98, W=0.0031\
1.4094, I=175.01, E=3298.92, W=0.0033\
1.4044, I=10.60, E=199.76, W=0.0033\
1.4008, I=5.99, E=141.03, W=0.0041\
1.3940, I=13.49, E=326.30, W=0.0042\
1.3365, I=8.85, E=139.03, W=0.0028\
1.3326, I=34.78, E=622.54, W=0.0031\
1.3219, I=328.37, E=6705.41, W=0.0036\
1.3104, I=296.72, E=5126.88, W=0.0030\
1.3054, I=275.25, E=5791.86, W=0.0037\
1.3005, I=346.25, E=5110.17, W=0.0026\
1.2966, I=570.91, E=10219.47, W=0.0031\
1.2886, I=196.74, E=3399.37, W=0.0030\
1.2848, I=220.98, E=3955.61, W=0.0031\
1.2793, I=454.00, E=9552.91, W=0.0037\
1.2749, I=273.24, E=4032.69, W=0.0026\
1.2705, I=424.44, E=8930.99, W=0.0037\
1.2631, I=192.64, E=3328.65, W=0.0030\
1.2529, I=197.36, E=4772.83, W=0.0042\
1.2444, I=168.77, E=4081.49, W=0.0042\
1.2070, I=7259.10, E=136830.84, W=0.0033\
1.1805, I=5.56, E=82.08, W=0.0026\
1.1671, I=17.40, E=273.27, W=0.0028\
1.1583, I=156.54, E=2802.14, W=0.0031\
1.1495, I=176.15, E=3043.69, W=0.0030\
1.1349, I=184.94, E=2729.50, W=0.0026\
1.1327, I=286.00, E=5119.41, W=0.0031\
1.1308, I=263.42, E=3887.66, W=0.0026\
1.1261, I=279.93, E=4131.42, W=0.0026\
1.1239, I=230.05, E=2672.47, W=0.0020\
1.1220, I=247.09, E=4269.36, W=0.0030\
1.1090, I=225.90, E=3903.32, W=0.0030\
1.1074, I=196.49, E=2282.58, W=0.0020\
1.1049, I=231.13, E=4137.26, W=0.0031\
1.1005, I=244.64, E=3610.52, W=0.0026\
1.0983, I=256.57, E=3786.59, W=0.0026\
1.0961, I=190.88, E=3298.17, W=0.0030\
1.0901, I=11.97, E=364.75, W=0.0053\
1.0815, I=151.72, E=2715.82, W=0.0031\
1.0782, I=59.85, E=1447.50, W=0.0042\
1.0727, I=145.48, E=2604.07, W=0.0031\
1.0675, I=14.31, E=211.26, W=0.0026\
1.0637, I=29.50, E=417.05, W=0.0025\
1.0458, I=53.23, E=836.08, W=0.0028\
1.0430, I=15.44, E=324.95, W=0.0037\
1.0389, I=43.16, E=772.58, W=0.0031\
1.0334, I=69.97, E=812.90, W=0.0020\
1.0298, I=167.80, E=3163.01, W=0.0033\
1.0131, I=285.27, E=6002.52, W=0.0037\
1.0048, I=297.08, E=6251.05, W=0.0037\
0.9919, I=311.78, E=5580.88, W=0.0031\
0.9878, I=509.94, E=9128.07, W=0.0031\
0.9834, I=353.65, E=6330.34, W=0.0031\
0.9798, I=285.16, E=5104.45, W=0.0031\
0.9737, I=25.78, E=623.46, W=0.0042\
0.9671, I=256.02, E=5228.11, W=0.0036\
0.9586, I=234.69, E=4938.24, W=0.0037\
0.9127, I=7925.11, E=161833.52, W=0.0036\
0.7831, I=44.07, E=899.92, W=0.0036\

>  <NMREDATA_1D_Unknown>
Larmor=500.13\
Spectrum_Location=file:\
MD5=\
Pulseprogram=\

>  <MNOVA_PROC_TEMPLATES>
NMREDATA_1D_1H=undefined\
NMREDATA_1D_Unknown=undefined\

$$$$
