22416235
  -OEChem-05102408363D

 25 27  0     0  0  0  0  0  0999 V2000
    0.0142   -1.7905   -0.2344 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    1.1359    0.1558 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    1.9924    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.2455   -0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.2960    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -1.0790   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    0.8054    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.1158   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.0668    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.7259   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    1.0607   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -1.1622    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    0.4231    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.9655   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    1.1910   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.0318    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    0.1448    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    2.1413    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -2.8003   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    1.8833   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.0862    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -1.4531   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    2.1033   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -1.8439    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    0.2459    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22416235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.09
10 -0.15
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.19
5 0.09
6 0.1
7 0.54
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
01560B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0821

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601435938343621
11132069 177 18335139795458157191
11471102 20 18413669097815301854
11615757 297 17847064389154860563
12032990 46 18411142415541320359
12236239 1 17275387599401788683
13140716 1 18125149696456256736
13214271 11 18410008853766217327
13296908 3 18410575063378295919
13675066 3 18410292535955119787
14252887 29 17989216923126321590
15196674 1 18410855438658632559
15219456 202 18409730642848626359
15375358 24 18408886230587274387
15536298 74 18342458119114569998
18186145 218 17895191065121748551
18522853 276 18412827984378899105
200 152 17988920077089171991
20279233 1 18334863813813326395
20645477 70 18272369720158220918
21267235 1 18411709754993782526
221490 88 18263651821479116387
22485316 2 18409729556105914339
22854114 59 18412546522049713459
23402539 116 18342450465266525414
23402655 69 18272931613448960158
23557571 272 17603582989397215557
23559900 14 18337388219681067218
26918003 58 18408319969303556866
2871803 45 18336546023358706086
296302 2 18411419513904021935
33824 294 18410292489148803690
34934 24 18411975875467593770
3545911 37 18410294713498244597
4214541 1 18408604730209921061
5104073 3 18409449146159560329
537710 114 18413112775017725092
542803 24 16845857884210291003
69090 78 18342173388516044063
77779 3 18408605846690278535
8809292 202 18260554428768036307
9709674 26 18408611369971300619

> <PUBCHEM_SHAPE_MULTIPOLES>
335.58
9.76
1.8
0.67
1.28
0.12
-0.01
-0.83
0.19
-0.37
-0.02
0.17
0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.549

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$