68057
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.7554   -0.6248    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.6152   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -0.4311   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    1.9156   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.0357    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.8589    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.8488   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.8774    1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.5100   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    1.0463    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -0.0365   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.3129   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.1700   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.8067    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    0.3954   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    2.7712   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.9616   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    2.0697    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    2.9744    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -1.7909   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -2.7951   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.9076   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -1.0585    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.7536    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -0.0243    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -2.5274   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    2.0450    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -2.1700   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.9983    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.7203    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    0.3929   -1.0380 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68057

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.14
12 -0.15
13 0.14
26 0.15
27 0.15
28 0.15
3 -0.14
5 0.14
6 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 7 8 hydrophobe
6 1 2 3 4 5 6 rings
6 3 6 9 10 11 12 rings

>  <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>
000109D900000002

>  <PUBCHEM_MMFF94_ENERGY>
42.1499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272931656862856730
11206711 2 18409730681397791884
12138202 97 18262225613031965101
12423570 1 17260715947989566915
12524768 44 18196095438855648271
12897270 3 18412822482330477716
12932764 1 18343024397783722738
13024252 1 17675925395812224647
13380535 76 18265045830160459902
14614273 12 18115302276437776532
15775835 57 18343867714253485766
16945 1 18341327803733362228
17844478 74 18188788222121793683
18534176 82 17749387087589295503
19868273 325 18410291453665611333
20201158 50 18410852140129017559
20525323 117 18408604747110014058
20871998 184 18413113844395802311
21061003 4 18272379714541675016
21501502 16 18265890268123284202
21524375 3 17757547452522089389
22802520 49 17983595012952320926
2334 1 18123748926704916084
23402539 116 18187354446332871135
23402655 69 18197480854194234621
23552423 10 18333731329557900324
23559900 14 18200028414494093542
241688 4 18196646521935737131
25 1 17615682938936419309
2748010 2 18267294524713147445
3312278 4 18410293605607672368
353137 74 18263918843764346713
369184 2 18411699859325504259
5084963 1 18059009630447998218
528886 8 18341886390026371651
6333449 129 18340201903816061109
8809292 202 18333735706129789482

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
4.7
2.06
0.91
3.64
0.34
0.23
-0.37
-0.18
-0.99
-0.22
-0.57
-0.16
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.183

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
