637520
  -OEChem-04262404313D

 22 22  0     0  0  0  0  0  0999 V2000
    3.4449    0.8501    0.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.3598   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.2515   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    1.0774   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.2483    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.5977   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    1.4097   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -0.9159    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    0.4130    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.2637    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -0.2140   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    0.5731    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    1.8838   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -2.2894    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -1.6437   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.4437   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -1.6917    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    0.6715    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.3114    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    0.2169   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.1631    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.5029    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 0.71
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0009BA5000000001

> <PUBCHEM_MMFF94_ENERGY>
30.9563

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187359918163579757
10608611 8 18411697647401717437
11132069 177 18260267434457526893
12932764 1 17346306116161824694
13024252 1 15285359514321149381
13214271 11 18412261753170521709
13897977 58 18335144227685299116
14144814 61 18334575715764826347
14325111 11 18410855434358371023
15219456 202 18271530805575898167
18186145 218 18271252620749636950
190213 19 17603588521283339687
20279233 1 18341618113579256558
20510252 161 18341614776690406673
20645477 56 18335702715521160149
20645477 70 17917151589794989366
20871998 184 18271250525238691639
22485316 2 18410571781859848914
23402539 116 18410284848665494631
23559900 14 18340765932412961066
3248919 1 17022913349569274098
42 15 18113333085989080626
449060 50 18410857676669072172
5104073 3 18409730625394425482
77779 3 18410857650925525110
9709674 26 18410580595275658854

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.61
1.34
0.62
6.98
0.01
0
-1.17
-0.55
-0.59
0.03
-0.03
0
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.953

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$