67524
  -OEChem-04252405313D

 42 42  0     0  0  0  0  0  0999 V2000
    0.9079    2.4953   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.8954    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    2.3005    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    2.2586   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    0.8805    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.4798    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.1620   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.3271   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -1.5974   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -0.7895   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -2.1039    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -1.6339    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -2.5042   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.8463    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    3.5712   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0574   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    2.2477    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    0.8083    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    2.9720    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    2.6277   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.1049   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.3314    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.5998    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.8924    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    2.1780    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.1190    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0171   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -0.0499   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.7442   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -0.1067    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.6527    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -2.2680   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -0.3653   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -1.4480   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -1.3573    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.9885    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -2.0077    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.0206    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.3938   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.7285   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -3.4213   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -3.5079    0.9667 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 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
12
11
14
15
4
13
7
16
10
8
2
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000107C400000001

> <PUBCHEM_MMFF94_ENERGY>
8.9879

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410574028159282797
13618510 140 18193554690885382916
1420 336 18410855434395541186
14251705 54 17904205076278965115
14251711 518 18268139873166697711
14251745 187 18341889744675528368
21249577 28 18193557761787090346
2334 1 17833551571400677877
2748010 2 18266464389128347894
2897 32 18410575050314078517
44154327 71 17690851059958889481
59345606 82 18410856533875384027
5939293 188 18267862770466388930
66348 1 18410575071836296750
8199 65 18193558869946564556

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
4.91
4.04
0.81
0.48
0.5
0
-0.77
-0.03
-0.41
0.02
0.02
0.03
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.522

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$