51112425
  -OEChem-04232421373D

 40 42  0     0  0  0  0  0  0999 V2000
    1.5274   -2.7021   -1.1487 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    2.6750   -0.5780 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    3.4119    0.3003 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    2.2699    1.5093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    4.5213   -0.0489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    3.5391    1.7116 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    0.5214   -2.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    2.3302   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.2230    0.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -5.6947    1.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.6195    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -1.2855   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    1.0662   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.5758    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -2.3179    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -0.7987   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.3862   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -1.4930    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -3.1931    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -2.8456    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -1.1173   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    2.3296    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    0.1661   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.5853    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.0739    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.6982    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -4.5916    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.4654   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    3.3679    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.1080    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -1.3245   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    0.7624   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -3.5808    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.8643   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -0.8661    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    1.3634    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.0123   -4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -1.3338   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.7442   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    3.2222    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  3  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51112425

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
61
53
46
28
67
54
50
22
48
66
58
43
68
65
51
36
56
47
45
49
13
29
6
25
42
60
7
40
52
59
38
37
8
33
63
35
55
23
16
19
44
62
26
20
39
41
27
9
31
34
15
57
11
24
1
32
17
30
14
4
64
21
5
3
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 -0.56
11 0.23
12 0.04
13 -0.14
14 -0.15
15 0.33
16 -0.15
17 -0.15
18 0.03
19 0.11
2 -0.34
20 -0.18
21 -0.15
22 1.16
23 0.08
24 -0.15
25 0.08
26 -0.15
27 0.49
28 0.28
29 0.96
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.36
8 -0.36
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 1 9 11 12 15 rings
6 11 12 13 14 16 17 rings
6 18 21 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
030BE9E900000002

> <PUBCHEM_MMFF94_ENERGY>
84.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17392236973404729879
10439779 11 17690271617241303576
10670039 82 17398691467901070108
10937287 8 18337112276342275849
12156800 1 14937098225080171087
12160290 23 17751373990726544754
12173636 292 18408895027017880647
12363563 72 10951760842207858127
13103583 49 11747208018358954260
13134695 92 17469311548674277067
13383661 66 9646768276850169448
13590594 115 8159937022380206958
13965767 371 17823134527798665326
14251764 38 18340768234483971648
14932701 244 18199460138169354583
15961568 22 17330284277952142908
17921350 177 17625259710841682364
17980427 23 17979609279001832746
21095088 737 18199740513222610119
21860390 5 17115793211831446991
21864079 5 18340205193903428281
22122407 14 17475536983964212089
23559900 14 18272103712440248974
3117164 225 18263629797704578482
312425 83 17703794686876621900
340366 18 17196284124468805903
508706 21 18269561688173600064
5252454 2 17969520220234221295
633830 44 18342181016256402398
7288768 16 18114189618347591873
9981440 41 18334848424898195251

> <PUBCHEM_SHAPE_MULTIPOLES>
542.59
9.62
6.11
1.94
6.4
2.15
1.46
-12.34
1.53
-1.35
-3.1
-1.71
0.22
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.413

> <PUBCHEM_SHAPE_VOLUME>
302.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$