779555
  -OEChem-05251317143D

 35 36  0     0  0  0  0  0  0999 V2000
   -2.0019   -1.4092   -0.1790 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.3356    0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -2.0710   -1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    1.7077    2.5850 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.3298    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -2.0650    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.8303    1.7507 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3734   -2.7350   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -2.5931   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    0.2403   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.1775   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.1627    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.5815   -1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.5255   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.5059    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    2.4551   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.8738   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    2.8105   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.7982   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.8178    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    1.4697    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -2.2936   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -3.7947   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -3.1059    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -3.1263   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -2.3657    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.1232   -2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -1.0368   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -1.0016    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    3.2141    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.1506   -3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    3.8162   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.3064   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    1.3410    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    2.5008    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
779555

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
10 -0.01
11 -0.14
12 0.13
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.52
5 -0.52
6 -0.91
7 0.91
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
6 10 12 13 16 17 18 rings
6 11 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000BE52300000001

> <PUBCHEM_MMFF94_ENERGY>
67.0424

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.829

> <PUBCHEM_SHAPE_FINGERPRINT>
128993 33 18194420917380791292
13693222 7 18265048046690801278
13994607 96 16301501931278140812
14142880 1 18411707598835752128
14251751 93 18188220797482577566
14386348 128 18268168473675408780
14614273 12 18410287021454696450
14817 1 12692122074961206309
15881359 60 18113617863484307893
16945 1 18194398029252267783
17492 54 17465657197261164132
18219364 16 17615416856810890623
18981168 100 18339925888127730142
20600515 1 17981044438086228790
20691752 17 17033834991905311831
20905425 154 15085482228379999188
21623110 236 17544206329736508964
23419403 2 16261459976245709286
238 59 17686327677432689837
35225 105 17915197740162365837
513532 50 14964222231865563238
5845 1 17098094656273569651
70251023 43 18339635625675442647

> <PUBCHEM_SHAPE_MULTIPOLES>
402.58
4.46
3.22
2.1
2.92
0.43
-0.65
0.02
0.45
-0.74
0.89
-0.95
-0.84
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.687

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$