441419
  -OEChem-12272223573D

 28 28  0     1  0  0  0  0  0999 V2000
    0.7167   -0.7124   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.8456   -1.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    2.1748   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.4565    1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.5942    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -0.1786    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -3.3985   -0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    1.6325   -0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2879    1.2181    0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1383    0.5375    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6615   -0.1555   -0.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5555   -1.1718    0.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5082    0.8598   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -2.5137   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    2.5866    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1998    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400   -0.0891   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.3538    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.8008    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.9060   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679   -2.4131   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -2.9589   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.9817   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    3.0392    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.6946    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.0824    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.2287    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -2.9908   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.56
11 0.28
12 0.28
13 0.28
14 0.28
2 -0.68
23 0.4
24 0.4
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006BC4B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1621

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.124

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18123748651900686932
12138202 78 17543348250608951029
12423570 1 12745541422290023305
13024252 1 15285356219480190956
13380535 76 18192145997694899945
14128692 85 17761782066837100892
14993402 34 18335140946324795989
15001771 113 17617942877517620015
15219459 52 18120096344898469687
16945 1 18268423706090899376
193761 8 17907020577881483219
20653091 64 17106761247235971416
207724 885 18262803002612642226
20871998 184 18408891732450813073
21040471 1 18412819175015976593
22344851 341 18055366738014106690
2334 1 18339083691874174607
23419403 2 16323672040720589720
23559900 14 18201164351760670940
241688 4 16105858714164481867
2748010 2 18338524010522747487
5084963 1 18131354141323324977
528886 8 18337390422524497448
54276843 12 18042127711856588641
81228 2 18053931033636980611

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
3.29
2.85
0.94
1.48
1.42
-0.08
0.27
-0.17
-1.5
0.51
0.25
-0.24
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.297

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$