57339345
  -OEChem-05082407023D

 35 37  0     0  0  0  0  0  0999 V2000
    4.0391    1.4942    1.8400 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    2.3585   -0.1347 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    2.2923    1.2324 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.4066    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.1997   -1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    0.2520   -1.2862 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8122   -0.6229    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -1.7052   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -0.3274   -0.2776 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.8849   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.5000    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.3559   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.7038   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -1.3485    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.2318    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.1158    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    0.2747   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    1.1472   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.6607   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -2.2483   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359   -0.9107    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -1.9007   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991    1.4980   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    1.5681    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823   -0.1173    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.0845    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.6897   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.5724    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    0.6296   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598   -3.2172   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769   -1.8434    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -2.6066   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    2.4390   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -0.4374    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    1.7002    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57339345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
18
23
3
16
4
21
2
6
17
22
24
15
14
19
11
8
12
5
10
13
20
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.34
10 0.11
11 0.09
12 0.1
13 0.09
14 0.47
15 -0.14
16 -0.15
17 -0.14
18 0.47
19 0.13
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 1.16
25 -0.15
26 -0.15
27 0.4
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.52
7 -0.52
8 -0.6
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 cation
1 8 donor
6 10 11 13 14 17 18 rings
6 11 13 21 23 25 26 rings
6 12 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036AEDD100000001

> <PUBCHEM_MMFF94_ENERGY>
85.2421

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260544546211578128
10319926 262 18114451293330071130
11045977 3 18409731768499173665
11595378 159 16660636328485165165
12035758 1 18269816702331164536
12236239 1 15647057049089438583
12403259 415 18410288107886373541
12596602 18 15719683124951003853
12730499 353 18341337725197922086
12925494 130 18196931077053781049
13402501 40 18409730651375302841
13583140 156 17169521121741095501
14341114 176 18260552203700403902
1813 80 16515686671677573981
20645477 56 18408041797573681479
21033648 29 18261381214251841213
21792961 116 18339373955398939414
22122407 14 17417827132010103257
221357 26 18201439125522692004
22289505 5 18272374135901104438
23557571 272 18186525388769207589
23559900 14 18115595837859016783
350125 39 18408890628670578948
3545911 37 18412267229006183323
5104073 3 18339356478200988290
59755656 215 18411987927282989590
9995097 60 18342176673986437131

> <PUBCHEM_SHAPE_MULTIPOLES>
479.81
14.35
2.33
1.19
2.25
0.23
-0.04
2.94
-2.01
-0.76
-0.05
-0.17
0.39
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.07

> <PUBCHEM_SHAPE_VOLUME>
256.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$