80058
  -OEChem-04252412193D

 30 29  0     0  0  0  0  0  0999 V2000
    3.2673    0.7760   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.0830    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9676    0.3928    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.4911   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -0.0883    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.8546   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.3670   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -2.4183    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    1.3138    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.3765   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.4355    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.1815    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -1.8492   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -1.4964   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.5236    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.7065    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    1.8892   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    0.7940   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -0.6281   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.0502   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4204    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -2.1738    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -2.5469    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.2805    2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.7083    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    2.0405    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    1.0735   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.5995   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    0.3966   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.6766    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
80058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -1.01
3 0.5
30 0.4
4 0.5
5 0.5
6 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000138BA00000002

> <PUBCHEM_MMFF94_ENERGY>
39.9796

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17416697842677730765
12423570 1 9994014501361481219
12932764 1 17968380173438224380
13024252 1 14779817329963928616
137420 1 17177142708885762297
13898156 1 17343486818050686447
14128692 85 17551467160522211007
16945 1 18047725342770447303
20711978 78 17831879957434180947
21061003 4 17469060864212090650
23211744 25 17767363076206269223
23211744 41 17270643150482066625
5084963 1 18335984246073696974
528862 383 18052554170037574338
5943 1 12324828772630480323
59915604 170 17128708461420504464
68250623 7 17272877341009004879
68419 9 17344049780867865235
76951 1 17483065584385521619

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
2.97
1.8
1.57
2.05
1.4
0.01
-1.52
0.37
0.28
-0.38
-1.24
-0.42
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.236

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$