66117
  -OEChem-04262402103D

 26 25  0     0  0  0  0  0  0999 V2000
    3.2961   -1.3943    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    1.3907    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    0.7204    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -0.7218    0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    0.2274    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5441   -0.2260    0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.3753   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    0.3903   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.5579   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -0.5652   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -0.1698   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.1658   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -1.0306    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.0295   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    1.0261   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    1.0591    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.1995    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.2090   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.2056   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.2131    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    1.7273    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299   -1.7289    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    0.6290    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    0.6179   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9946   -0.6264    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   -0.6157   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66117

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.57
12 0.57
2 -0.57
21 0.37
22 0.37
23 0.36
24 0.36
25 0.36
26 0.36
3 -0.42
4 -0.42
5 -0.73
6 -0.73
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
4 7 8 9 10 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0001024500000001

> <PUBCHEM_MMFF94_ENERGY>
12.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.546

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18343021090616511860
114248 4 18410573998041627880
14123238 8 18410855468718096404
14251718 22 18187645833872457227
14325111 11 18410575063193530190
17834072 33 18336547217443939188
17834076 25 14908183057564498228
190213 19 17530687601853222839
20279233 1 17967259693294682978
20645477 70 18270683061221966182
20719005 15 18410573994010430572
20767249 13 15719390641899175949
22485316 2 18409445881974098815
23402539 116 18412538834575069215
42 15 18409450275862649783
42788 4 18410856568409130693
449060 50 18411980282409767388

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
11.83
1.01
0.57
0.07
0
0
0.01
-0.29
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.529

> <PUBCHEM_SHAPE_VOLUME>
133.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$