2086
  -OEChem-04242406553D

 26 25  0     0  0  0  0  0  0999 V2000
    3.2918    0.9884    0.6210 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.1481    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.0433   -1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -0.2491   -0.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    0.0536    0.6745 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.4638    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -0.4571   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -1.7406    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -0.3447    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    2.2734   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.0466   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.1780    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.3856   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.3521   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -0.4028   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -1.7622    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -1.8567    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -2.6248    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.3491    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    2.2908   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    3.2402    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    2.2028    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.0413    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    0.1620   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    1.1207    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916   -0.6530    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  3  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
62
90
43
88
32
63
89
96
98
45
92
97
12
91
4
85
75
70
84
68
48
57
7
86
94
18
71
101
8
33
78
72
69
80
9
87
99
83
3
95
82
79
41
6
74
50
59
76
47
60
29
64
25
73
2
15
100
53
65
52
5
66
81
42
11
58
13
61
36
35
30
67
77
38
14
24
39
55
27
44
51
93
21
37
23
26
31
22
34
56
46
40
10
19
17
20
54
28
49
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.23
11 0.78
12 0.3
19 0.06
2 -0.09
23 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.29
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000082600000001

> <PUBCHEM_MMFF94_ENERGY>
20.0472

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
12616999 72 17060345149084145612
12932764 1 18260545623610241319
14344429 50 18408324376383068606
177051 138 12685083791641238145
17834072 33 18270959154852009471
18186145 218 18412827975604270207
190213 19 17632297861186065947
20279233 1 18113620105399292435
20523700 14 16200152122666658477
20606313 2 18412263969163130432
20645476 183 16988562467476625605
20645477 70 18342738485852912671
22485316 2 18408319995516634587
3060560 45 18060147539689919622
3248919 1 17560797732022276919
449060 62 18341332292327958856
522135 26 18411984637306158379
5374978 207 14707208833788491493

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
7.87
1.49
1.08
9.71
0.59
0.37
0.55
-0.7
-2.17
-0.11
-0.28
-0.14
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.327

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$