136145
  -OEChem-04252420423D

 39 39  0     0  0  0  0  0  0999 V2000
    0.5690    2.3205    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    2.1512   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.2110   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    0.7126   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    2.1568    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -0.2085    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.7921    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.7033    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.2602   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -2.2660   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -1.7066    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.8029    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.3966   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    3.3161    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.6062    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    2.5040    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    2.8015   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    1.3456   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    3.0945   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.7338   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.3203   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    2.4161   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.9241    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.0410    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.0557    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    0.4513    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.9187    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.2588    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.9113   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.1320   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048   -0.0858   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -3.3615   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.9744   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -2.2834   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.7562    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7173    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -2.0610    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -2.3386   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -3.4623   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136145

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000213D100000001

> <PUBCHEM_MMFF94_ENERGY>
11.3822

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050286173970735343
12382932 28 18268423534339557000
13618510 140 18265895954623015486
1420 336 18337955571479906498
14251705 54 18119532291196709443
14251711 518 17836643393977350046
14251717 144 18194677065125560245
14251745 187 17982174731771378632
15775835 57 18337684082312643441
19930374 2 17177690270271964360
21160774 45 17830733158464305100
21249577 28 18408326579516603678
2334 1 17834394905414358927
2748010 2 17834113048196101974
2897 32 17977385258782825365
44154327 71 18337403672809575589
66348 1 18194403526630831213
8199 65 17617376624718296469

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.38
3.75
0.8
0.09
0.23
-0.01
-0.53
-0.19
0.03
0.21
-0.04
0.07
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.877

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$