5312400
  -OEChem-09232116253D

 42 41  0     0  0  0  0  0  0999 V2000
    0.3160    3.5751    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.6271    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -2.1272    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -3.3149    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.4830   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -2.9926   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.3542    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.9485    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.3135   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -1.7399   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.3894   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.6542   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -0.5795   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    1.5478    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    2.8385    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.5943    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -1.3740    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -2.4885    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -3.7685    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -4.0809    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -2.2506   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.0759   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.6670   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -3.9302   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -0.7558    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.4145    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -2.2980    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -1.0200    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.7564   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4504   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -2.5826   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.9716    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.8308   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1889   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    1.2257   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    0.4071   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.5115   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.9772    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    1.8185    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    3.4387    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    3.4229   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.4102    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312400

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
54
3
9
69
23
17
53
35
46
8
47
5
36
65
64
2
15
45
13
37
40
62
68
66
42
24
14
4
18
10
31
16
59
25
63
20
12
67
32
44
21
58
55
51
38
27
26
56
22
7
11
39
6
28
57
60
61
34
19
48
30
49
43
41
33
29
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
12 0.14
13 -0.29
15 0.06
16 0.66
2 -0.57
31 0.15
37 0.15
42 0.5
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 16 anion
4 12 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510F9000000001

> <PUBCHEM_MMFF94_ENERGY>
3.507

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410853239730530663
14026960 21 17403182491647510225
14123250 116 18339368461206897808
14251745 187 18270955872959120272
14931854 50 18410007775396987428
15003188 8 16390687235889477608
15006816 218 16753249640291740103
20765182 40 18049719922148007548
21141583 151 18342462568911542308
23590187 71 18411420626680600158
3524813 1 18043519727826484439
44154327 71 18052820239404287993
5048184 11 18193563268093718404
526903 126 18411422778174177464

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.53
4.78
1.05
6.39
0.63
-0.05
1.96
-2.54
-1.15
1.18
0.01
-0.03
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.798

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$