2450175
  -OEChem-06192423183D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.9838    0.7534   -0.1618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.1034   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.5812    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.0063   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -0.1708   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -0.7665   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    1.2116   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.0291    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -0.6553    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -2.2491   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -0.1496   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.0072    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.4158    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    0.2651    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.9478   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -2.0664   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.6967   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -0.4152    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.6278    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.1919    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.5919    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -2.5391   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -2.7356    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -2.6391   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0872    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    2.0354    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.5774    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    1.1121    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2450175

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.14
11 0.57
12 -0.15
13 -0.15
14 0.35
17 0.15
18 0.15
2 -0.57
25 0.15
26 0.15
3 -0.66
4 0.44
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 5 6 7 8 12 13 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>
002562FF00000001

> <PUBCHEM_MMFF94_ENERGY>
37.8142

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411134757978453142
11031198 65 18335147526467777630
11471102 20 18411138026169100996
12346645 6 18272653428823542646
124424 183 17895182325390601032
12932764 1 17676480649068557811
13167372 99 18128825132327491617
13581323 91 15430032192603007217
13922767 16 18410011026645161513
15219456 202 18261398883409335963
15442244 35 18126289640410310840
15775835 57 17988364861607206581
16945 1 18411986879632384746
18186145 218 18040713641329939423
19049666 15 17822849762729293258
20201158 50 18334294271106042346
20645464 45 17676202515507545963
20645476 183 17632572790595772823
20645477 70 18341613672646629623
20871998 22 18055074260006670502
21486144 27 18260548948020280503
21639500 275 18341038713890412268
23402539 116 18187919612494542437
23402655 69 18272088296900277237
23598291 2 18059848437787864847
25 1 18335983151025737566
2748010 2 18050013478482034838
3060560 45 18060145310533665598
4047638 21 18408042913863965977
63268167 104 18271530896265797632
69090 78 18334292102337799707
77492 1 17561082501217759071
8272917 22 18342462504012571782

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
7.55
1.76
1.04
7.37
0
0.25
-1.9
-0.32
-1.94
-0.05
0.68
0.18
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.712

> <PUBCHEM_SHAPE_VOLUME>
166.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
