70629774
  -OEChem-04252412213D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.8364    1.1908   -0.2530 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -0.4722    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424    1.1039   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -1.1260   -0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -0.3980    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.2464    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.8293    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -1.5495    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.9052    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.4737   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.6815    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -0.1677   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    0.2472   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    0.4756   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.7439    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.5082    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.8798    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.3826   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    1.2337   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.3409    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.2821    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.1354   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    1.0003   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629774

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.07
10 -0.15
11 0.42
12 0.63
13 -0.29
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
21 0.15
22 0.15
23 0.15
3 -0.08
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435B98E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2529

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18333455321927091773
11401426 45 18201712964258326080
12119455 92 14490464314149614074
12251169 10 11746940901790028306
124424 183 11312056547875840171
12670543 26 18130793308957546852
13760787 19 18187641405655979123
13760787 5 17967803925501079226
14911166 2 18273495680347157360
14993402 34 18335699472625341540
15048467 5 18040152898905604869
17834072 8 18131634478212966452
18186145 218 18060133258417426880
187816 3 17775006782189819696
18785283 64 12613904776709791678
19026448 4 16271916155695263922
200 152 15482680069833061774
204376 136 16153428363518079330
20645476 183 18187086208466829318
20871999 31 18338799039017563822
21119208 17 18410577305815370220
22854114 59 13334733548917814420
23402539 116 18272645758069883308
23402655 69 18343298132939170173
23559900 14 18131349744136683032
2748010 2 17981594180682925026
293599 30 18411419484092705337
3071541 37 18336827485872819890
366044 4 18411698789952734506
449060 50 14996284721412528552
4990 188 17989490727613032542

> <PUBCHEM_SHAPE_MULTIPOLES>
263.23
9.45
1.36
0.81
4.72
0.25
0.1
-2.83
3.1
-0.89
-0.01
0.64
-0.04
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.853

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$