638088
  -OEChem-04232403193D

 26 27  0     0  0  0  0  0  0999 V2000
    1.9294    0.2286   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.2310   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.4795   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -0.4781   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -1.0031    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.0038    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.2290   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.2285   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -1.2409    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    1.2411    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.9911   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -0.9912   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.2439    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    0.2436    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.5323   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -1.5296   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -1.7995    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.8027    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    2.1959   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -2.1969   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -2.2005    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    2.2006    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.7673   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578   -1.7677   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298   -0.4286    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    0.4280    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638088

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.18
4 -0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 5 7 9 11 13 rings
6 2 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC8800000002

> <PUBCHEM_MMFF94_ENERGY>
43.3638

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260544507493809261
10616163 171 18341613767025478071
10680689 15 15123790682575991689
10912923 1 18410575088958046507
11471102 20 18186519912918000564
12107183 9 17762338007140008665
12236239 1 18410855460128161808
13167823 11 18411135839925492559
13760787 19 18412826897430504286
14123238 8 18410573989446418444
14144814 61 18410573985151451233
15242433 33 18410012143305055407
17834072 33 18410011065320875286
18186145 218 17530681013389247674
19050596 39 18410855460159829938
19422 9 18410292514538441970
200 152 18413385458238377471
20279233 1 15770058332435382566
20281475 54 18409721863751064834
20300324 65 18201438108147906801
20645477 70 18260827064544049378
21267235 1 18410865360043882667
22485316 2 18411134744787641518
2255824 54 18113057143035755082
22646028 1 18411697690330044495
23048698 100 18334014981977619568
23402539 116 18059568079924578997
23402655 69 18408604751468440860
23559900 14 18201431519267538264
29717793 49 18202001006108150884
300161 21 18410567392403168460
3545911 37 18409732867356725589
42 15 18408323272075313542
4214541 1 18411418393170921173
474 4 17751082616345829276
4990 188 18059584581051591878
5104073 3 18410856572524692417
522135 26 18187364320578637994
542803 24 18409168813602055437
573450 72 18343014467682106579
58051976 100 18411701019014296663
633830 44 17531248339835157347
77779 3 18410294713492969830
9709674 26 18412552010881345935
9971528 1 18186519908749932932
9981440 41 17326614103327208280

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
10.74
1.39
0.72
0.03
0
0
0
0.25
0
0
0
0
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.354

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$