12361768
 OpenBabel05082101313D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.0310    1.1351   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.7180    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.0410    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.8492   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -2.0548    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    1.4328    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.3422   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.9123    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    1.0385   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441   -0.2225    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.7565   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -3.0882   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -2.8246    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.1710    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.0172   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    2.9848    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    1.4301   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    2.8401   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    1.4762   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.4765    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  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 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12361768

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 -0.15
12 0.73
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.29
4 -0.15
6 -0.15
7 -0.3
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00BCA02800000002

>  <PUBCHEM_MMFF94_ENERGY>
32.256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.311

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340767134787604120
10967382 1 18410574015253294885
13380535 21 18339091491935632776
13380535 76 18412541037576897542
13897977 150 18265612091977070437
14325111 11 18410856551065906593
15775835 57 18411143540854562840
16945 1 18266459802367188743
18186145 218 18271249322104250212
193761 8 17329711432266996775
19973954 147 18410857672300134812
20510252 161 18342462585827765209
20871998 184 18127699442029780615
21028194 46 18262242122812326133
21501502 16 18340482356838384158
21524375 3 18411696560753782074
22802520 49 18200053796885617366
2334 1 18410855485903480677
23402539 116 18198612431636281775
23463225 33 18262797342014655154
23552423 10 18122060910432304447
23559900 14 18272374132154919286
2748010 2 18410296929764672975
5084963 1 18130785607743607338
528886 8 18338792308729659083
6333449 129 18268428104037125125
7364860 26 17981324491202320231

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.72
2.37
0.6
2.14
0.28
0
-2.06
0
-0.01
0
-0.04
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.428

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
