308
  -OEChem-09042102183D

 20 20  0     0  0  0  0  0  0999 V2000
    4.1841    0.5608   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.2998   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.6775   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.0460    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -1.2833   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.4084    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.9211   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.0900    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.4248   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.3483    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.6747   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    1.8468    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -2.3375   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    2.4564    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.6868   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0806    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    0.7069    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.3302    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -1.3571   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.5024   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  3  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.42
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
20 0.4
3 -0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000013400000001

> <PUBCHEM_MMFF94_ENERGY>
22.5158

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341038696837007291
11062470 55 16443061694678529423
12932764 1 17560790039967997162
13024252 1 15864070962357337003
14144814 61 18335698325964051666
14325111 11 18410572855891621914
15669948 3 18340477950123161502
15775835 57 18334859372542738416
20645464 45 17989491805449415647
20871998 184 18201159952965210143
23402539 116 18272358777187705455
23552423 10 18116710905620487485
369184 2 16805318873229879107
6333449 129 18343579638191551031
75552 356 18409448102603936215

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.16
1.29
0.65
5.81
0.07
0.01
0.6
-0.26
-0.82
-0.02
0.1
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.664

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$