70254481
  -OEChem-05062421343D

 40 40  0     1  0  0  0  0  0999 V2000
    0.7197   -1.3987   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.4489   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.1796   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -3.2814    1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.3952   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    1.9220    0.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    2.3345    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    1.0282    0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4866    0.9869   -0.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7583   -0.0795   -0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0971   -1.4494   -0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0769   -0.4336    0.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2621   -2.0284    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -1.5419    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    2.5442    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.5183   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    3.4454    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -2.6559   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.8746    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.2751   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.1024   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -2.1599   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.6831    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    2.0727    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.3905    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -2.1748    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    2.3569    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    3.0605    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -0.4986   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.4580    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.4850   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.5574   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.5750   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -3.6369    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    4.0756    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    4.0914    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573    2.8373    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897   -2.6149   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.5944    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -3.6265   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70254481

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
15 0.57
17 0.06
2 -0.56
24 0.37
27 0.36
28 0.36
29 0.4
3 -0.68
34 0.4
4 -0.68
5 -0.57
6 -0.73
7 -0.99
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042FFF9100000001

> <PUBCHEM_MMFF94_ENERGY>
32.3039

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.955

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18263638468341293234
12553582 1 18341608274173652695
13140716 1 18050838120713959770
13538477 17 18193557757618645694
14178342 30 18266725910225111048
16945 1 18054228722168091324
20645477 70 18269549593546026335
21421861 104 18260820484532450003
21501502 16 18336266726046290164
22289505 5 18265880527865483695
23184049 29 18339353068028440619
23419403 2 15091315489652084465
23558518 356 18338249214305130192
2748010 2 18271799150874728980
3060560 45 17915465119151480599
589210 1 18338514136335087056
5939293 188 17765990984357908385
7364860 26 17622726835925790573
81228 2 18408893940312124657

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
5.61
4.23
1.1
4.57
1.99
0.01
-3.64
0.83
2.14
-1.64
-0.47
-0.06
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.317

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$