70699803
  -OEChem-05102410503D

 31 32  0     0  0  0  0  0  0999 V2000
    4.2373    2.1521   -0.1457 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.2883   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    0.9509   -1.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.2780    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2584    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -0.3163    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.7483    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.3237   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.7293    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -1.3429   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.9588    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.2206   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -0.3366    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    0.9777   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -1.4379   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.2040   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    0.3698   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    1.5666    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -2.1278   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    1.5324    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -2.1584   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    1.9168    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -2.4282    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.1402    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -1.3739    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -2.3795   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.2363   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.3811    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -1.2117   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7252    0.7461   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699803

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 0.2
15 0.19
16 -0.15
17 0.14
18 0.66
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
3 -0.57
31 0.5
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 4 6 7 8 9 10 rings
6 5 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0436CB1B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4068

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334574685241661555
10354089 29 8070025571557694366
106641 1 12107801704853538029
11089746 13 18410005542251388958
11287383 113 18259706722392985443
11471102 20 18412827988795088162
12236239 1 17775005669703554090
12916748 109 16877946014723699989
13288520 33 14692567720005102991
13533116 47 17988923310693806302
13583140 156 18040161725084373979
13675066 3 18040442121913334715
13760787 5 18130795551035905435
1420 363 10447929481633492836
14573314 32 17749390325941999815
14911166 2 18060416924249282427
15196674 1 18341334508488645146
15209294 21 14996556266656979045
17834072 33 18342455971483365455
17834072 8 18411704279205541710
17959699 21 18334293162772728669
187816 3 17918274247101379555
19026448 4 17894918433888882483
19489759 90 17022904553929679297
200 152 17918273125808823713
20612939 158 18410020953148142860
20645477 56 17821446863750269103
20645477 70 18341052917379395782
21033648 29 18260536832239811349
21267235 1 18271540740310072274
23402539 116 17418376861463563681
23402655 69 18413109459197250206
23559900 14 18131066086862899088
26918003 58 18334298677626651698
29717793 49 17632584829383795844
300161 21 18341609356573235818
335352 9 18411703188737743670
34934 24 18271519901001911186
3545911 37 18408889546243894123
3759504 43 18261392273856146155
4072396 5 18336816529880584146
474 4 18189060957352045560
5104073 3 18340772653841692458
5283173 99 18188484666908806901
542803 24 18272091582723968139
58051976 378 18059863843993843198
59755656 215 18334861576541787598
59755656 520 17312819394379905683
633830 44 17313664970661316090

> <PUBCHEM_SHAPE_MULTIPOLES>
351.42
12.35
1.48
0.87
4.14
0.06
0.02
1.93
2.76
-1.17
0.07
0.76
0.15
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.941

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$