22333444
  -OEChem-04262422173D

 48 49  0     1  0  0  0  0  0999 V2000
   -0.4022    1.8386    0.1449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    1.9519   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -2.5533    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -2.8240   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    2.0119    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -0.0751   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -0.1228    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.1101    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    0.6968   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.3958   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    0.1212   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    1.4761   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    2.5256   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    0.3257   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    0.8425    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.6344   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.1762    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -2.0718   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    0.7872    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    0.7891    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    1.1061   -0.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4573   -3.9752    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    2.1985   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -4.3052    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459   -0.6941   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -1.2821    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    3.3334   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.9628    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350   -0.6362   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    0.2696   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8130    1.0929   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634    1.0490    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228   -0.0688    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6619    1.6793    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -1.1096    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.1292    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.7071    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -0.9039    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    1.4176   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -4.3565   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -4.4309    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589    3.1317   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    2.3945   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    1.8917    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -3.8383   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -3.9118    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -5.3861    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    0.1406   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22333444

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
53
63
72
50
69
52
73
74
42
22
10
60
51
54
65
28
71
55
46
40
20
49
19
62
68
70
34
76
39
61
14
6
18
66
59
64
4
43
5
30
35
75
27
12
67
26
47
25
29
21
56
23
8
17
37
33
48
58
57
38
36
11
31
3
45
32
2
16
44
24
7
15
41
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.69
2 -0.56
20 0.3
21 0.28
22 0.28
3 -0.43
35 0.37
38 0.37
4 -0.57
48 0.4
5 -0.57
6 -0.68
7 -0.49
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 donor
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0154C80400000001

> <PUBCHEM_MMFF94_ENERGY>
52.8927

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.855

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122059807116553693
10411042 1 17617377728610391883
107951 10 18412548747291672886
11578080 2 17606670319791316253
11963148 33 18335129943532265603
12236239 1 17749104508969870896
12592029 89 18411416168214481483
13140716 1 18196093459619588481
13257819 101 17096627865092006095
13540713 4 17971479490716698277
138480 1 17763176947534676690
13911987 19 18336535075941204573
14251757 5 18194691586609967250
14790565 3 18411140203944847608
15042514 8 18192997234691265203
15183329 4 18341615902235562564
15575132 122 18040149595975924156
15927050 60 18412824690039665855
167882 2 18265331707700727754
18785283 64 18191300481980712226
19591789 44 18267298914760314347
21236236 1 18341048639939862119
21267235 1 18340488963083816765
22849339 104 18267602371469635598
23366157 5 17900259706489056002
23402539 116 18271516580892231157
23559900 14 18129375067976163448
249057 3 18335706066344731076
266924 87 18194394503327165813
3004659 81 18409168780402691036
3298306 158 18343865507284224942
3411729 13 18261951830257584379
474229 33 18409445899670763841
5104073 3 18193000310272731345
5265222 85 18265624358677987604
5385378 56 18340494352497517003
5486654 2 18412822499927396533
59755656 215 18411980234769481919
59755656 520 18060425715941861675
6669772 16 18273219668648560406
7364860 26 18196646290171260619

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
13.41
4.02
0.86
12.21
6.05
-0.1
-10.05
2.05
1.83
0.01
-0.15
-0.18
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.678

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$