65926
  -OEChem-04192420253D

 31 32  0     1  0  0  0  0  0999 V2000
    1.1155    2.4812    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.7166   -0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -2.8898    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.5779   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7486   -0.3847   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    0.8249    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    1.4665    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -1.5851    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    1.0421   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.4064   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.8770   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    1.1051    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.4685   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.5135    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7733    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -0.9204   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -0.0648   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -1.2616   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.4048    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.8141    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.2742    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -1.6242    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.7088   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.1318   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -3.5598    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -3.2100    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.4279   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464    2.1087    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -2.4702   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.0548    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -1.2338    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65926

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.66
25 0.36
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
5 0.3
6 0.06
7 0.57
8 0.27
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
1 3 donor
5 2 4 5 6 7 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001018600000004

> <PUBCHEM_MMFF94_ENERGY>
27.5169

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18187091684465359150
12202030 40 17604417514395931702
12251169 10 18130792299587549469
12382932 28 18200307719514982166
12696612 119 18130509729114837404
12716301 132 17051916035564341252
12897270 3 11602824631066130221
12932764 1 18410860970845710845
13764800 53 14404912448279599279
14144814 61 18131637793948648917
14787075 74 16472602587320438925
15375462 189 18336550426058926194
15775835 57 18412270553205174107
16945 1 18337102457915311348
18981168 100 12462999030031047963
201361 129 18341338885018394640
20304884 271 10663812001230743567
20361792 2 17240482550263217133
20442098 301 18343581845636260975
20645477 70 18187070789407500095
20653085 51 10015594912796457767
22445834 79 18412265055815892163
2255824 54 18190189060049558060
22721475 48 18040721346200757154
23557571 272 12757441586908277871
7097593 13 18342181033536218881

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
5.63
2.23
1.24
2.18
0.66
-0.17
1.64
1.59
-1.31
0.53
0.15
-0.08
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.423

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$