78976
  -OEChem-04242415003D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.1626    1.3568    0.1076 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.4651    1.9397 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.7572    0.4441 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.0403   -2.0185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.7537   -1.5111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.2179    1.4419 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    1.5644    1.2920 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.8797    0.9301 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -1.8826   -0.7151 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -0.6559   -1.2008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.5149   -1.0277 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.6956    1.5230 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.6534    1.5015 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    1.6384   -1.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.8439    0.5843 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    0.2986   -0.9341 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.5779   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    0.1972   -0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4776   -0.4720    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.6382   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    0.3409    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.4613   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.0832   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.0154    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.9444   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78976

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.56
18 0.62
19 0.68
2 -0.34
20 0.68
21 0.68
22 0.96
23 0.68
24 0.68
25 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 acceptor
5 17 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001348000000001

> <PUBCHEM_MMFF94_ENERGY>
27.0512

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16845285021441157217
10863032 1 17967246520418788098
10948715 1 18260824934023492476
11132069 177 18187642569776524468
11640471 11 18272360997158386884
12011746 2 17167857569612868486
12251169 10 17240482554510659240
12382932 28 15285352920776288216
12491281 212 17989489602146958587
12633257 1 16732972133393802164
12808571 1 18059583532894974412
13172582 1 16226048842963625343
13224815 77 18202282515434069385
13296908 3 16877664539045311059
13299463 15 13614242611264031502
13581323 91 16950567704864558489
14178342 30 16298386838326208473
14289901 80 18412259519682188491
15219456 202 18187367605711628807
15309172 13 18342459244121604127
15775835 57 17632863022720642568
16752209 62 14979949234372706309
16945 1 18188207576766131498
1813 80 17127353597329599174
18186145 218 18041002782664965913
19862831 5 16559034869714534029
23419403 2 17192695567439264046
23557571 272 17822023020643703785
23559900 14 17385724639126464454
296302 2 18333445452408568293
3286 77 16916490472402693630
633830 44 17846229877025247176
74978 22 11602832314878433333
77492 1 16988561269122499751

> <PUBCHEM_SHAPE_MULTIPOLES>
392.24
6.11
1.64
1.6
0.1
0.13
0.02
-1.89
0.33
-0.49
-0.07
0.26
0.1
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.478

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$