4991
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.7299    0.9854    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -0.3992    1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    0.2768   -0.0745 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.2051   -0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.2824    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    0.9536    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -1.0686   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -1.0523    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -1.7432   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    0.9696   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    0.2090    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -0.5518   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    0.9331   -1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.0046    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -1.5561   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.6310    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -2.8010   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.8795    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.5108   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    2.0196   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    0.1411   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -1.0932    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.2695   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.4819   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    0.2079   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    1.6500   -1.4548 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 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4991

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
17
7
15
10
6
19
18
11
12
8
9
4
14
16
13
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.49
11 0.78
12 0.3
13 0.3
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 -0.21
4 -0.66
5 0.08
6 0.21
7 0.21
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000137F00000011

>  <PUBCHEM_MMFF94_ENERGY>
53.3349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17749104521617376635
124424 183 17458337538065295488
12716758 59 16878510016390117259
12932764 1 17459200602805326114
13380535 76 18342459274877718334
13839132 238 17024016069495279661
15219456 202 18186804647141873144
15775835 57 18342454859007454935
16945 1 18343308071794024186
17844478 74 18114477707394440473
18511873 20 11674876693043502702
18534176 82 17313387850644163795
19422 9 17203619146398388950
200 152 18202559583837637895
20201158 50 18333449837433046939
20279233 1 17967536769913548626
20281407 28 13686294699132852005
20344682 1 18114456846901892343
20645477 70 18341891827402571975
21293036 1 18413103991619479924
22802520 49 17606962793672609183
228727 97 17561367296336000056
23402539 116 17023171760919739063
23402655 69 18343295942832949053
23557571 272 17241060880341446753
3248919 1 18114189613762525752
449060 23 16056592188068454525
57812782 119 17749107798677091948
63268167 104 18272647935322883538
77492 1 17346601845955571346
8030462 33 17561076977889666995

>  <PUBCHEM_SHAPE_MULTIPOLES>
245.83
6.09
1.37
1.17
0.37
0.35
0
-0.56
1.13
0.77
0.17
-1.1
-0.15
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.882

>  <PUBCHEM_SHAPE_VOLUME>
144.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
