71464726
  -OEChem-04252421173D

 55 57  0     0  0  0  0  0  0999 V2000
   -5.4252    2.0598    2.5090 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.0060   -0.0350 P   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6610    0.2352   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -1.8364    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.1988   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -1.4512    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.4535    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.2890    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -1.3314   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -2.1621    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    2.6803   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    0.7722   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -1.8935    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.3723    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.3003    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.0430    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199   -1.4932   -3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -3.3154    2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    3.8259   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.6104   -3.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -3.0468    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.5178    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.5223   -4.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -3.7577    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792    3.7447    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.3007    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -0.3463    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.1774    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -0.6186    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.5686    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -0.3828   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.1058   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.8737    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    2.7990   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.6359   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -1.3521   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    0.4447    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -1.3089    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    1.4705    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.2319    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -2.3761   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -3.8702    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    4.7831   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.3595   -3.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -3.3922    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.4563    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.6500   -5.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -4.6560    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    4.6374    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.3131    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -1.3587    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235    2.3101    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759    0.4044   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.9246    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101   -1.0556   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4 29  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  2  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  0  0  0  0
 13 36  1  0  0  0  0
 14 22  2  0  0  0  0
 14 37  1  0  0  0  0
 15 26  2  3  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  2  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
71464726

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
2
9
8
17
4
11
13
14
10
6
7
5
18
16
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.03
29 0.71
3 -0.43
30 0.31
31 0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.14
50 0.15
51 0.15
52 0.06
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
6 5 9 12 17 20 23 rings
6 6 10 13 18 21 24 rings
6 7 11 14 19 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0442771600000001

> <PUBCHEM_MMFF94_ENERGY>
94.1555

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17967819392712111908
11421498 54 17552338287427897142
11443803 9 17631166558522030256
11578080 2 17532646837744243644
11763715 3 17687208399843758794
12107183 9 18051697642533363009
12633046 712 17755283596713891390
13150687 139 17487633029203712884
14068700 675 18269272353290570650
15775530 1 17315608748263164740
15849732 13 17632580427532726572
17980427 26 18337949099707853724
18681886 176 17274830151391534456
19319366 153 18199178667408314280
21033648 29 17385719184623668825
22149856 69 17678767672947924731
22182313 1 17023448777361674487
22440779 20 17315922048625734212
229495 10 18266155336567848940
23419403 2 17750776776261871134
23559900 14 16771565971139349285
244849 19 17751613521410650748
25222932 49 18055071219075074063
4340502 62 18336825411213380922

> <PUBCHEM_SHAPE_MULTIPOLES>
633.93
13.51
4.13
3.34
31.91
1
4.3
1.18
-5.75
-8.16
-2.11
-0.25
-1.57
-2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.289

> <PUBCHEM_SHAPE_VOLUME>
356.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$