3393
  -OEChem-03112017323D

 50 52  0     0  0  0  0  0  0999 V2000
   -1.7899    4.6538   -1.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -1.6447    1.3089 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.7821    2.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0702    1.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -0.8855   -0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.9191    1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.0557    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.7963   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.1313    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    0.4505   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.6484   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.0507    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.8127    2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.1980    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.4948    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.3105    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    2.1474   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    0.3721   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -3.0398   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.6673   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    3.3881   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    3.3113   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -1.3752    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.3898   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -1.8120   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8267   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.5378   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.9165    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -0.6457    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.7862   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.3021   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.0407   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    1.0173    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.1347   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -1.8011   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.0809    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.5574    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.4728    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.0992   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -0.3122   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    0.0690   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    1.3620   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -3.5328   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -3.0346   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -3.6642   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    4.2879   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.1300   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -2.3659   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.6204   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.8797   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3393

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.27
11 0.27
12 0.09
13 0.57
14 0.28
15 0.31
16 -0.15
17 -0.15
2 -0.19
20 0.09
21 -0.15
22 0.18
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
38 0.15
39 0.15
4 -0.48
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
6 -0.7
7 0.3
8 0.27
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 cation
1 6 acceptor
6 20 23 24 25 26 27 rings
6 9 12 16 17 21 22 rings
7 4 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00000D4100000005

> <PUBCHEM_MMFF94_ENERGY>
92.9378

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17202758357663972006
11370993 144 8718539481545930366
12160290 23 18052236420273899689
12173636 292 17533238387552553304
12293681 160 17749103421994973008
12553582 1 18334564746829757443
12788726 201 18192131721440288701
13009979 54 17702391839284184819
13103583 49 15051464841744711255
13149001 5 17824829081306920370
13583140 156 15266476539642153395
13642711 20 17897147225620687750
13911987 19 18044113443326797334
14114206 34 18115290212328615405
15163728 17 14851891305129027594
15475509 8 18341888551328676485
15537594 2 17489599964936684830
15664445 248 18267564944438542641
17357779 13 18409451418487623856
1813 80 18271799163986035879
20775530 9 17202464766548115895
22620623 9 18270676446397076765
23419403 2 17608396831792315931
23536364 44 18113329812965661789
238 59 16962620728049600391
26353 1 18409440414470415933
2838139 119 14345788379407203726
4280585 95 18268135617260256626
437795 70 18127101153781956493
44062 13 17983022141867389998
46194498 28 18048578598532992655
469060 322 18202281420707967950
484985 159 16843056199644489638
497634 4 17202783526815949396
57527585 21 18044971002166993004
6669772 16 17899962022928009496
6786 2 17123689964308574929
6913067 236 18272365396006595514
70251023 43 18342733061430218593

> <PUBCHEM_SHAPE_MULTIPOLES>
529.43
9.63
3.96
2.63
9.51
4.93
1.12
-7.44
-6.95
-1.63
-2.18
-0.68
-1.64
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.042

> <PUBCHEM_SHAPE_VOLUME>
297.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$