23624103
  -OEChem-05052411073D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3482   -0.5361    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.5545    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    2.3623   -1.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -3.0646    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    2.2986    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.2190    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.0870   -0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6850    0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   -1.0758   -0.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.5883   -0.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3524    0.9854   -0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5942   -0.6934    0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6381    0.5927    0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4876   -1.9373   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    1.1241    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.4693   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -0.5463   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.4851   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.4135   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -0.8344    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.4014    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -1.8872   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -2.0803   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.2399    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    2.5565   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -3.8451   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.5087   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -2.0490   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -0.5031   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23624103

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
016879A700000001

> <PUBCHEM_MMFF94_ENERGY>
46.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.043

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694409065065016
11132069 177 18412541020444501274
12138202 97 18115012001225842845
12500047 106 18337105674882563903
12932764 1 17967523554330794832
12969540 114 17969481746681854373
13024252 1 16008757879310427153
14115302 16 18337121076646129356
14965852 173 18412544327215774177
15219456 202 18411979191166444232
15375462 6 18194399124484577236
15775835 57 18261115106182513427
16945 1 18263911181526723489
200 152 17703782604880299455
20201158 50 18340205189618919358
21501502 16 18409730702756622344
221490 88 18268153226620966994
22802520 49 18410008866413690225
23388829 49 17762053646383182949
23402539 116 17385722483084212134
23559900 14 18270389602779681664
25 1 18122058711203314149
2748010 2 18266169720033144477
2871803 45 18264760133516429055
5493415 88 18342737442460287114
6333449 129 18335699421259755391
69090 78 18410569549035738413
74978 22 18341892987064535417
81228 2 18115583893702094441
8809292 202 18409731750855425090
93112 12 18412260640283433349
9709674 26 18341890852592688591

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.16
2.49
0.84
3.9
0.53
0.04
1.5
0.49
-1.31
0.1
-0.24
-0.16
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.195

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$