53481572
  -OEChem-09042100403D

 47 47  0     1  0  0  0  0  0999 V2000
    2.2196   -1.0690    1.7681 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.5704    1.3397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -2.7928    0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864    2.5021   -2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    2.3847   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -0.8229   -0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    3.8222    0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -2.0973    0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7521   -1.9531   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -2.4609   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -1.6346    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.3400   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.1148   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -2.8669   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.4256    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    0.6107    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    2.7157    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.0374    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.1883   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    3.5263   -0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    2.7454   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -3.1437    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.5326   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.9127   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -1.8951    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -3.5105   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -1.9810    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -2.0912   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.9081   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.2932   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.2430   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    0.2298   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -3.9421   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -2.7357   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    0.7923    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.6647    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.2347    2.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -0.2162    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    3.3331    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.4741   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -0.5299    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    0.8376    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    4.4656   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.4023   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    4.4302    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    4.3478    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    2.0042   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5 21  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  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 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481572

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
65
51
20
57
43
72
30
16
42
59
9
8
79
29
69
67
28
63
3
61
38
40
48
71
10
19
22
76
52
62
60
18
21
4
41
34
58
36
11
44
23
13
45
46
47
37
14
15
31
66
35
54
78
2
26
73
68
32
7
24
70
53
33
75
50
56
64
27
55
49
12
74
6
17
77
25
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
13 0.23
14 0.06
18 0.3
19 0.57
2 -0.23
20 0.33
21 0.66
3 -0.57
4 -0.65
44 0.37
45 0.36
46 0.36
47 0.5
5 -0.57
6 -0.73
7 -0.99
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 21 anion
4 9 10 12 14 hydrophobe
5 1 2 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0330106400000001

> <PUBCHEM_MMFF94_ENERGY>
13.4754

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18126285491609280416
11370993 70 17765714616097280280
11595378 159 18263341669512400610
12100795 323 18123472670282138780
12539773 59 14824564846217042016
12633257 1 17766000489225854616
14251751 93 18193275187889920690
14840074 17 18337129902687988168
17977149 70 18054535550979991478
20765182 5 18053095418217866960
238 59 16751260005228899757
3187 122 18409169896350838171
35225 105 17845643742801270204
3524813 1 16609442788149886919
445580 44 18047997953356503394
445580 8 18194429781776688552
5282940 2 17976267059926567340
57091435 65 17908430503685596667
58250162 1 18197524945863881868
6287921 2 17913768585868426384

> <PUBCHEM_SHAPE_MULTIPOLES>
412.3
6.23
5.19
1.77
5.53
1.78
-0.21
-1.74
1.96
-3.42
-1.58
-0.3
0.42
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.246

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$