60156253
  -OEChem-04232402483D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.1969   -2.1818   -0.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102    0.6387   -0.5847 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9563   -1.2505   -1.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.6383    0.1540 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.1850   -0.5626    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.4909    1.1093 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    1.6105   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -0.1358   -0.7433 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5799    1.3002    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.7156    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    1.7056    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -0.1807    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -1.0697   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    1.0524    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.5257   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.4348    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.9144   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.5804   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    1.8877    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    0.2613   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -1.9210   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.7951    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    1.4944    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -2.7678   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.6417    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    1.4142   -1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -3.1281    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.5976    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.1815    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    0.8880    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.6407    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.2994   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    0.5522   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.8768   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    3.7510    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    3.1524   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.5469   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    2.8552    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    0.8996   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.6406   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -1.4626    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328    2.1774    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -3.1442   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -2.9299    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    2.1831   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    0.4265   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7007    1.4893   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -3.7883    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
60156253

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
18
28
30
5
24
23
6
12
15
3
32
27
16
25
10
2
8
31
20
7
11
19
17
4
29
9
21
13
26
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.45
11 0.27
12 0.09
13 0.54
14 0.18
15 0.27
16 0.12
17 0.27
18 -0.15
19 -0.15
2 -0.52
20 0.13
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.27
27 -0.15
3 -0.52
37 0.15
38 0.15
39 0.36
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.24
6 -0.63
7 -0.9
8 0.91
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 7 cation
1 7 donor
6 12 14 18 19 20 23 rings
6 16 21 22 24 25 27 rings
6 5 6 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0395E95D00000001

> <PUBCHEM_MMFF94_ENERGY>
96.751

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18202287966412616310
11135609 187 18264491857459567636
11578080 2 17386020484932002602
11963148 33 18123735711803722815
12035759 4 18202013096894769520
12788726 201 17846785079184695297
13140716 1 17622989606325436433
13257819 101 17022895792133261340
13540713 5 18198350545747030000
14931854 50 18271539645351933748
15183329 4 18411707599532220852
15961568 22 17603865602641038973
17492 54 18338811078195613558
1813 80 18194678159951889202
18335252 98 18114470050306807851
20554085 129 18200018669049938264
20612939 158 18335701602707548370
20691752 17 17822578183362689632
21267235 1 18201435814957591883
21344244 246 18412834573296750334
21521239 73 18059584585604970292
22393880 68 18059289993254915774
23559900 14 18270666585811548459
25147074 1 18201164248032544801
3004659 81 18341326678594505067
312423 11 18343303631093239465
350125 39 18270956843964685353
474 4 18113904896375572436
5104073 3 18201433658994442219
513532 50 17489583464072584200
59755656 215 18412546539335233796
6138700 20 18411147922807511596

> <PUBCHEM_SHAPE_MULTIPOLES>
513.13
13.04
3.42
1.37
8.47
1.18
0
-4.28
-7.02
-4.84
0.06
-1.12
0.09
-2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.193

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$