997
  -OEChem-06042102293D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1810   -1.2941    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.9447    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.1458   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    0.4447   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.8539   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.2670   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.7732    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935   -0.2143    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.6500   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.3900    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.3216    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    0.0840   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.0288   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.7892    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.5307   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.3255    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -1.2045   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.6451    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.6200    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.7753    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
997

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.72
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.5
3 -0.57
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 0.51
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000003E500000001

> <PUBCHEM_MMFF94_ENERGY>
24.5009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18041000652398149476
10857977 72 16415476073656891529
11062470 55 17458061569046702133
124424 183 14261355717299411734
12932764 1 18201715150185910432
13024252 1 17749108872951776333
13296908 3 16950282901383158392
13581323 91 17203611497177549381
14144814 61 17775567537224976964
15653759 3 15697998547995944315
15775835 57 17703517610036034035
18175812 5 16805324405037129574
190213 19 18131350804043909214
19422 9 18202568375577729086
200 152 18334566941320681399
20201158 50 16877942728572500387
20279233 1 16732982037503353936
20281407 28 16298393465207460505
20645477 70 18114168701456368542
20871998 184 16200148854713407325
21061003 4 17603876597730526357
3248919 1 17560797714942498268
369184 2 18409166593557579053
474 4 18053938739136013368
57812782 119 15936406758216590388
75552 356 17346880070079804343
77492 1 18272937145393393005

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.34
1.12
1.02
2.91
0.02
0.06
-0.01
0.72
-1.08
-0.03
0.69
-0.02
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.857

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
