55250799
 OpenBabel05082101323D

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.5474    1.9751    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    1.4433   -0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.8495   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.5107   -0.7113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4087   -1.3079    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.2509   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.4291   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.8214   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.1898   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    0.8638    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -1.1948    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.8335    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.2365    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.4120   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.3659    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.6783   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -2.2295   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.6734   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -2.3047   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.1830    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -1.6807    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -1.7509    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.1676    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -1.5062    1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.8431    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.1007    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.6556    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.3277   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    2.5915    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    2.2718   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
55250799

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.53
10 0.09
13 0.14
2 -0.34
29 0.45
3 -0.51
30 0.4
4 0.06
7 0.14
8 0.37
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
17

>  <PUBCHEM_CONFORMER_ID>
034B0F6F00000004

>  <PUBCHEM_MMFF94_ENERGY>
39.3225

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18261670363960186847
12423570 1 16190852135480760615
13024252 1 17676479562404804758
13898156 1 16517122598981536223
14817 1 13524538663138845319
15219456 202 18270126699157162790
15775835 57 17842846787183942968
16945 1 18413107268568860974
20511035 2 18339072787158237476
21501502 16 18335993046308874532
241688 4 15895884983093197606
2748010 2 18341601668318538684
5084963 1 18408890662951124489
528886 8 17773011091086103932

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
3.51
1.9
1.3
0.77
0.71
0.04
-0.12
0.78
-0.28
-0.06
-0.22
-0.45
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.833

>  <PUBCHEM_SHAPE_VOLUME>
145

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
