70124234
  -OEChem-04252406203D

 26 26  0     1  0  0  0  0  0999 V2000
    2.0883   -2.2997   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.4372   -1.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.1304    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    1.1002    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    0.0471   -0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4709    0.0018    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -1.2989    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    0.2443   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -0.2840    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.2009   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.3272    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -0.0848    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.3934   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    0.2384   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.6207    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -1.2305   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.9092    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.4675   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.4716    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.5501    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    2.6819   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    2.4238   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    3.1583    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -3.1295   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.6164   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -0.3421    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  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  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  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 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  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 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70124234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
3
22
21
6
9
20
11
8
23
14
13
16
5
15
4
19
1
7
18
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.36
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.41
6 -0.14
7 0.28
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>
042E02CA00000002

> <PUBCHEM_MMFF94_ENERGY>
27.4458

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18261406593112937628
10857977 72 16732983171464527145
11031198 65 18338807817893780468
11206711 2 16225766307478373255
12326174 3 18409441467301522354
12423570 1 12194987105167001560
12932764 1 17821728325404338699
13538477 17 16845291648290429015
15219456 202 18113896074380910076
15310529 11 18059861666381841337
15775835 57 17417535812372653120
16945 1 18413666898686505806
18380122 1 17896610680735792672
19786989 88 18337389456277915288
20361792 2 17984992496705702014
20645464 45 17821721766873252497
20645476 183 17418099857537200341
20711985 344 17401485949437528322
20715346 28 17967531285335179149
21040471 1 16298657283610423435
22802520 49 18189048703145711980
23211744 41 17895748629397099408
232386 152 16128647531675329358
23552423 10 16630256822077709246
23559900 14 17241603919750189450
2748010 2 16443893952430646067
3248919 1 18272359884666872795
369184 2 18342742918379955227
5084963 1 17458355104080492411
77492 1 17346598577638400836
8030462 33 17346590910968822669
81228 2 16877953784155891625
88987 49 16298382465680112430

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.79
1.65
1.37
1.17
0.21
0.08
0.38
0.04
-2.11
0.22
0.78
-0.09
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.965

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$