11815467
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.8355    1.4278    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.1381   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.0604    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    0.2644    0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7405   -0.8789    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.9548    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.3644   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.3251   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    2.0020   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.5323    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.2209    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.3755   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.2243   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.5542   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    2.0629    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    1.8554   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.9860   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -0.0981    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.3345    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.1687   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 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
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11815467

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
10 0.28
2 -0.36
3 -0.57
4 0.34
5 0.49
6 -0.06
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00B44A2B00000003

>  <PUBCHEM_MMFF94_ENERGY>
21.1433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410009939986923916
12423570 1 11590523389637880800
12897270 3 18409447007213111629
13380535 21 18195259827203695313
161256 15 18343021103169136893
16945 1 18411693313789979419
18185500 45 18269548510944579287
193761 8 18122342384955185058
21040471 1 18123461679308146320
21501502 16 18265614277798640123
23402655 69 18268411479200112733
23552423 10 18117279159795430210
2748010 2 18195524792273262327
29004967 10 18334295413498842931
5084963 1 18130230449066563280
528886 8 18339077215132122619
68250623 7 18193001417382626603

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.4
1.86
0.66
0.18
0.13
0.01
-0.15
0.31
0.38
0
-0.1
0.03
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.576

>  <PUBCHEM_SHAPE_VOLUME>
110.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
