25978868
  -OEChem-04242423533D

 38 40  0     0  0  0  0  0  0999 V2000
    2.4215    1.9114   -0.2948 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -4.2834    0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -3.5079   -1.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -0.6383    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    0.0669    2.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.2979   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -1.0102   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    0.3766   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.0285    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    1.3097   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    1.1846    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.1906    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.3230   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.7880    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.9879    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.8782    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    1.7819   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -3.3296   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    0.9763    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524   -0.3939    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    0.8920    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160    1.7960   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    1.3509   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    0.4367    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -0.8498   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -1.4244   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -1.6587    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -2.2371    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    2.2384    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    2.8571    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -2.0594    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    0.5237    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.1317   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927    1.4234    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179   -1.0093    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.1533   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    1.3680   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -5.1238    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25978868

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.18
11 0.04
12 0.23
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 0.07
22 -0.15
23 -0.15
24 0.48
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.57
5 -0.56
6 -0.09
7 0.14
8 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 18 anion
5 1 4 8 11 12 rings
6 11 12 14 15 19 20 rings
6 13 16 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
018C67F400000001

> <PUBCHEM_MMFF94_ENERGY>
57.5228

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041273353506429984
10906281 52 17775294880344087452
11488393 25 18052542071426587211
11524674 6 18272092699494950079
12236239 1 17489863813188186268
12516196 113 8790591620195138317
12597179 24 17989210334810325838
13052359 8 18410006676038787967
13140716 1 18269833284820527528
13533116 47 17489306322960695710
13583140 156 17023168427640125525
14866123 147 18336822082508971850
15042514 8 18335985388640694071
15295992 7 17489302048745602216
17138139 8 17698682039987089247
19141452 34 18335976537166622004
20197701 30 18334570196695031575
204376 136 18412540981678915445
21033648 29 18266437876623271288
21033650 10 16772696359345766272
21202864 24 18410577327016062487
21236236 1 18270675480272132559
21267235 1 18336551513424175792
21623969 137 18409453561365055273
22224240 67 18343026584380798297
23558518 356 17826228777332305872
23559900 14 17684637736930216171
23569943 247 17129594432012786614
255183 313 18341056306493545235
3545911 37 18411135836532585788
474229 33 18410290303078521743
5104073 3 18267851956667276656
59755656 520 18131073731329731110
633830 44 17915746379384847589
6669772 16 18270681965815609902

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
13.91
3.32
1.38
8.91
5.03
-0.27
-6.17
-5.77
-1.78
1.09
-2.69
0.02
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.027

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$