88391497
  -OEChem-06282409283D

 32 31  0     0  0  0  0  0  0999 V2000
    2.0036    1.1730   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    1.8810    0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -2.7300    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -2.2572   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.6624   -0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.6156   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -1.4400    0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.2584    0.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    2.5275   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    2.7603   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.9019   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    2.0713    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.5535   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.1122    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -1.9133    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.9969   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    2.7217    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    3.1969   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    2.5475   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    3.8010   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    1.5455   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.1107    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    3.1019    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.8955   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -0.7659   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -0.7757   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.2539    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    1.2851    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.7299    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -0.7080    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -3.0743    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.7964   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88391497

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
17
40
2
44
18
16
7
14
32
6
48
4
26
41
20
25
29
49
37
22
31
47
35
21
23
45
3
13
34
11
46
36
42
27
9
28
30
33
24
8
10
39
19
12
43
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.3
14 0.3
15 0.78
16 0.78
2 -0.56
29 0.37
3 -0.65
30 0.37
31 0.5
32 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 3 5 15 anion
3 4 6 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0544BF4900000001

> <PUBCHEM_MMFF94_ENERGY>
12.5425

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17542778716464954873
12553582 1 18409456855568249329
12596599 1 17845111596395409018
13032168 30 18342748428923586936
14178342 30 18341044134276933320
1420 336 17543633028283279714
14251705 54 18337675320653115257
14251711 518 18119815715967207795
14251717 144 18338232768721859812
14251745 187 18339360867831267568
14251757 17 17752737205473194989
19107657 46 18339083662120958228
19433438 48 18271530805581017184
20442098 301 18269277863453938320
20645477 70 18189330346085225817
21249577 28 18411703183772590180
21634736 98 18269278026841732022
21673915 165 18342175604882549648
2871803 45 18410853278300794789
58999712 31 18411984641458889201
8199 65 18337674242774800312

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
6.67
3.57
0.88
1.57
0.36
-0.04
-1.92
0.6
-0.48
-0.11
0.31
-0.2
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.808

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
