29435
  -OEChem-05012417313D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.1324   -1.8118   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.9701    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.3630   -0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.2832   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.7534    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.7237    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0583    0.6128   -0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0322   -0.8254   -0.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8145    0.4196    0.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1051    1.6927   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    0.7727    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.8545    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    0.6302   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.9943   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.4234    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    2.5682    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7755   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    1.7467    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    1.7235   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.7237    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.8476    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -2.7436    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    1.1588   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -0.1967   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
29435

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000072FB00000001

> <PUBCHEM_MMFF94_ENERGY>
16.226

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16602123364950321348
14325111 11 18411139108574861905
16945 1 18409726278898167921
18185500 45 18410853274121689920
19021347 11 18408040710382323194
193761 8 17545885287816889832
20201158 50 18334013895535412515
21040471 1 18411981368656762968
23235685 24 18410289224693843444
23402655 69 18267850698189643933
23552423 10 18191865836635147645
241688 4 17904484008719523680
2748010 2 18121496847723702980
29004967 10 18259992543502235193
5084963 1 17914327983446290547
528862 383 18261106335827575122
528886 8 18411133679704350016
53812654 25 18271225162870973218
63268167 104 18410291376577824025
66348 1 18411702066906967905

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.74
1.9
0.65
1.03
0.28
0.01
-0.12
-0.18
-0.36
0.05
-0.01
0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.042

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$