NMPC 1233-Meprednisone acetate (101970)
  -OEChem-12162305033D

 60 63  0     1  0  0  0  0  0999 V2000
   -2.1401    0.0545    1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.5924   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.4791   -0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    0.5295   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963    0.0650    1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -0.1419    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    0.2166   -0.2249 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0135   -1.0155    0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4148   -0.9541   -0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2050   -0.2071    0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1573    0.3188    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8866   -2.1915   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -1.7534    0.2377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1628    1.4522    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.4327   -0.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2196   -2.2255   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.5528   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.4304   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -2.1441   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -0.9029   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978    0.6040    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -2.2536   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.7025   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    1.5847    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.0134    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    0.2828    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.4790    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    0.1697    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    0.2749    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.5812   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.0603    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.9031   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.2296    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -2.3748   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -3.1159    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.2438    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.4051    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.3680    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -3.1018   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -2.3879    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.4388   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.3453   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.2897   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -2.1373   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -3.0518   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -2.2160   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.6941   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -3.3059   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.6420    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    1.6984   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    0.6487   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.0185   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    2.5841    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327   -1.9759    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.9535    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -0.7431    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    2.3480    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676   -0.0504   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0600    1.6384   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0867    0.3722   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101970

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
2
8
7
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.34
11 0.06
14 0.06
15 0.28
17 0.45
19 0.14
2 -0.57
20 -0.28
21 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
29 0.66
3 -0.57
30 0.06
4 -0.43
49 0.4
5 -0.57
53 0.15
54 0.15
57 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 10 12 13 rings
6 15 20 24 25 27 28 rings
6 7 8 9 11 14 17 rings
6 9 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
00018E5200000001

> <PUBCHEM_MMFF94_ENERGY>
99.5356

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.851

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261110798662709568
10162869 55 18411129273716868143
11456790 92 18410292484415916009
11578080 2 17345177007967199171
11646440 116 18413674603668444345
12035758 1 18334574646397123457
12236239 1 17561367253892683561
12616971 3 17676205818274281702
12838862 33 18340188744030874537
13140716 1 18267021846293617712
13224815 77 18273216422053638942
13533116 47 17846502482757419470
13782708 43 16661221359287364553
14170010 4 18409732854878194021
14251764 18 18334294296596212781
14849402 71 17917995010077431281
15131766 46 16155984843784622431
15142383 8 17822006506046090156
15183329 4 18413395332621418293
15196674 1 18412262874273316142
15788980 27 17822005428642288484
16728300 4 16953067870438333930
16994733 274 15984832502122012891
19141452 34 18410292544561106158
20157964 124 18272934903536606390
20511986 3 18201425995728611718
21033648 29 18186793665728662333
21150785 3 14477240479096320899
21267235 1 18338525136205294070
21792934 111 18338229367165842353
21859007 373 17823685391777848653
22149856 69 18268169599415776833
23559900 14 18201430441278161385
24771293 8 18202566180791931977
3004659 81 18113627776764641188
3178227 256 18336277799273872041
335352 9 18411141333657961630
34797466 226 16343707629501941032
34934 24 18343299288491263638
350125 39 18411420639744694157
3545911 37 18413110550055737334
3633792 109 18271806766589930825
4073 2 18261115230768590722
4093350 32 16988568970057046574
4340502 62 18412546504759178510
5104073 3 18264489658018860224

> <PUBCHEM_SHAPE_MULTIPOLES>
582.17
17.32
2.15
1.29
17.86
0.66
-0.11
-3.31
5.06
-1.1
-0.37
-0.44
-0.21
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.758

> <PUBCHEM_SHAPE_VOLUME>
316.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
