247704
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.7252   -2.1966   -0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.3285    0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    1.2415   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    1.2590    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -0.9628   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3422   -0.3836   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.0086   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.1307    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.9060   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -0.5885    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.4483   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.7009   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    1.0437    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.2256    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541   -0.4950   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    0.1708   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.1351    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    1.5311   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    1.8561   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    2.4462   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -2.5633   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.6183    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    0.4185    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    2.0125    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.7989    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    2.1393   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
247704

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.15
21 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
0003C7980000000F

>  <PUBCHEM_MMFF94_ENERGY>
38.6975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334298651819755336
11132069 177 18336253596679601352
11471102 22 17677067801115213129
12202030 40 15213295301010709667
12251169 10 18337949000317015770
12346645 44 18337673139205653504
12491281 212 18341621420603743945
12932764 1 18186520994743337694
13380535 21 18334869337072638798
14144814 61 18409728465147154957
14325111 11 18408038524243930612
15775835 57 18412834581390890417
16945 1 18265328417649855270
17844478 74 17168148905660482325
207724 885 18334010566909371225
21501502 16 18409724092981366878
23402539 116 17917704743270393029
23552423 10 18116429434801542390
2748010 2 17400064284897114086
3248919 1 18060132133014584839
528886 8 18261666069029722728
63268167 104 18261385667689490421
6992083 37 18409728435177251573

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.24
1.78
0.96
0.1
0.38
-0.2
-1.11
-1.08
-0.04
0.15
-0.55
-0.07
-0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.487

>  <PUBCHEM_SHAPE_VOLUME>
141.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
