92833
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.6042   -0.9157    1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    0.3725    0.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9083    0.4504   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.5721    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.2121   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.4455   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.2891   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -1.0792   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.0689    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -1.2994   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.2253    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    1.1202    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    1.4261   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.3004   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205    1.5849   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.4687    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -1.4767   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.3205   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -0.3033   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.3000   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -1.9235   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.5927    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    1.9050    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -2.3069   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.3968    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92833

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
4
6
5
8
1
11
3
10
7
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
2 0.28
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
3 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00016AA100000004

>  <PUBCHEM_MMFF94_ENERGY>
23.5731

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410012139279094012
11062470 55 18259421918616127725
124424 183 17822006501962041576
12932764 1 18272662229142973149
14144814 61 18343866601983517625
14251717 144 18412820287539152383
14325111 11 18343019995236470541
15775835 57 17775566472157685040
16945 1 18187938261005210164
18186145 218 18187079516991730085
200 152 18131060537675319213
20201158 50 18333733494100234706
20279233 1 17894349985981514306
20528008 55 18261108595112098555
20645477 70 18340481167370145247
20871998 22 17841436930126167798
23402539 116 17968081028559636069
23402655 69 18341326713191704877
29004967 10 18408890603280459736
3248919 1 18114189648085399229
57812782 119 18335416872467406581
581208 293 18410851075214472508
69090 78 18408318908932171603

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.98
1.28
0.87
3.06
0.04
0.08
0.26
-0.08
-0.7
0
0.42
0.09
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.525

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
