240925
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.3956    0.8361   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    0.8405   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.2209   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.9046    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.1727   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.1745   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.2110   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -1.2129   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.8664   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -3.3858    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    1.2997    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.3035    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -1.7458   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -1.7493   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -3.7203    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -3.7165    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107   -3.8779   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    2.5249   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.4575    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.0045    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8152    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    1.9802    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.4576    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    1.8496    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240925

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.14
11 0.28
12 0.28
13 0.15
14 0.15
18 0.45
2 -0.36
3 -0.53
4 -0.14
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0003AD1D00000001

>  <PUBCHEM_MMFF94_ENERGY>
50.5738

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338798888334927879
12423570 1 10836498020339381774
161256 15 17977111162607415149
16945 1 18187083953155006684
19021347 4 18411419552601237627
20871998 184 17767407147008371542
21040471 1 18409453621615734798
21524375 3 18272645740457451748
2334 1 18409730694093088191
23552423 10 16890627532134734167
23559900 14 18342470262015887972
2748010 2 18408893931442628167
3071541 236 18119791745675555450
7364860 26 18053943944139899542
81228 2 18049723219701429698

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.42
2.98
0.79
0.01
2.56
-0.12
-2.66
-1.01
-0.01
-0.26
0
-0.21
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.925

>  <PUBCHEM_SHAPE_VOLUME>
134.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
