67837127
  -OEChem-05082411003D

 25 26  0     1  0  0  0  0  0999 V2000
    0.5592    1.6015    1.5228 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.3434    0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.6708   -0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.1102   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.5359   -1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.3717   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.9046    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5719    0.0951    0.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7157   -0.5447    0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948   -1.1514    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    0.1967   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7644    0.2139    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.0230   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.6216   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.5516   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.1677    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -1.6108    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.1026   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.4333    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.5987    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    1.9568    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    1.6703   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.3256   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -1.5798   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    0.2563   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 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>
67837127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
7
30
16
28
19
43
41
26
3
11
36
12
44
2
13
14
32
33
18
6
40
8
38
37
23
4
5
21
29
35
15
22
17
27
10
39
9
20
31
34
24
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.58
11 0.28
12 0.23
13 0.66
2 -0.57
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
4 6 7 8 10 rings
7 1 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040B1CC700000001

> <PUBCHEM_MMFF94_ENERGY>
30.6432

> <PUBCHEM_FEATURE_SELFOVERLAP>
44.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17989211408514998561
12423570 1 17195435739145920170
12491281 212 17095534971534117645
12932764 1 18272921726940724743
13380536 243 18187355537032849373
13538477 17 17604702403940532979
13705890 14 16415181408598303173
14115302 16 18409173225002992934
14648413 74 17914324934088244928
14993402 34 18040150725604355511
15207287 21 17417807310361803406
15219456 202 17844242045816866544
15279308 132 18413101779563876443
16945 1 18340219543399557784
18186145 218 17988916773958693177
20201158 50 17704076183465259878
20233049 118 18409721833765434656
20511035 2 17339807036195613368
20645476 183 17967813851144315011
20653085 51 17458929100985289348
21293036 1 18342178877256992237
22926399 65 18411981329981153172
23402539 116 18130221563101046284
23493267 7 17822297846720851211
23526113 38 18131080345811650902
23559900 14 18272369759804241786
25 1 18270397175197265001
2748010 2 17983850361442347403
3060560 45 17416664892042233181
474 4 16154563136769586820
528886 8 18113054917604327372
5337951 7 17988924521626001456
77492 1 17385434423410953186
81228 2 17487360178235866160
9981440 41 16667984635857553900

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
5.35
1.59
1.29
1.36
0.02
-0.12
-0.14
-1.82
0.62
0.53
-0.75
-0.29
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.915

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$