32093
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.2966    0.2671   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    1.4392   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.9564    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    0.2352   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.9414   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.2631   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.2673   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    0.2890    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.4242    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    0.2474    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -2.3802    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.3827   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -3.0824    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    1.1975    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.2868    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -0.5982    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    2.3912    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    0.2362    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32093

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.16
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.4
5 0.17
6 0.42
7 0.14
8 0.06
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 4 5 9 10 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00007D5D00000001

>  <PUBCHEM_MMFF94_ENERGY>
30.8013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11603913078641906213
15310529 11 16877946061614879908
16945 1 18410573985483825480
18185500 45 18127683838328847183
21040471 1 18338796831293343828
23235685 24 18341056288865003872
2748010 2 18123190366571879876
29004967 10 18262244313198219937
5084963 1 18201708565995530509

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.27
1.74
0.85
0.5
0.85
0.01
-0.82
0.29
-0.4
0.01
0.61
-0.09
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.946

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
