65614
  -OEChem-04252422343D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.8942   -2.0075    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.4421   -0.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.7568    0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5638    1.3942   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.6896   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.7077    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.0895    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.3442   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4387    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.9951   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.6037    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.6838   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.4698    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    2.4387   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    1.4442   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    1.2231    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    2.0201   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    2.6050    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.3398   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    1.8982    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483   -0.6559   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    0.7429    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -1.8067   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -1.1107    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -2.4362   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
19
30
33
18
22
6
25
21
3
27
16
34
7
15
1
28
13
17
9
4
5
10
12
29
8
31
24
11
20
23
14
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.57
19 0.37
2 -0.73
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
3 0.3
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001004E00000002

> <PUBCHEM_MMFF94_ENERGY>
22.04

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17775000211084950994
12500047 106 18337384925061141780
12932764 1 17240480291031440916
14648413 74 18273208712044459072
15279308 132 18267024946980261657
15775835 57 18189897521869235003
15885798 251 18117569637804451891
16945 1 18261669255974798652
17990270 104 18343299297044118908
20201158 50 18059572430135463110
20361792 2 16950280719455460757
21501502 16 18411419548417072452
2748010 2 18273498974402457428
3248919 1 18411409627021487348
568465 68 17774995813128377338
69090 78 17989197110985445781
75552 356 18408318899740622930
81228 2 18336265738726239993
8809292 202 18269558251961990150

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.98
1.87
1.07
0.12
0.47
-0.04
0.3
-0.72
-1.45
-0.3
0.32
0.15
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.927

> <PUBCHEM_SHAPE_VOLUME>
138

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$