1257250
  -OEChem-04192407253D

 27 28  0     0  0  0  0  0  0999 V2000
    4.5172   -1.8218   -0.6247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -2.5810    0.7125 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.9245    0.2290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    1.3852   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -0.8532   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.0550   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    0.1036   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.3947    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317    1.0314    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.2936   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.0621    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2740   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.7609   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    1.5173    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.5453   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.7328    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.7016    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029   -0.2190   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.5725    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1118   -1.0653    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731    1.3185   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    1.7988    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -1.6749    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9241   -0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.7171   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    2.3263    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    2.7033    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1257250

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
8
4
15
9
6
14
1
11
7
3
12
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.63
11 0.5
12 0.12
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 0.19
18 0.1
19 0.1
2 -0.38
20 0.1
21 0.1
22 0.1
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.19
4 -0.57
5 -0.49
6 -0.55
7 -0.1
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 12 13 14 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>
5

> <PUBCHEM_CONFORMER_ID>
00132F2200000002

> <PUBCHEM_MMFF94_ENERGY>
51.3171

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18334014990989852595
11471102 20 18343019991215660430
12236239 1 16559031601481681820
12403259 415 18187360987399290613
12500047 106 18337388365641299082
12592029 89 18187925032416749115
12916748 109 18260831488064555801
13081056 2 18408885122670166013
13167372 99 17917438562635722497
13533116 47 17846780668258718826
13544592 145 18409172091142403766
15196674 1 18411699868226759637
18186145 218 18408876339435645919
200 152 17561363989295473987
20645477 56 18261953045701374996
20645477 70 18202568341698324798
20832881 197 18339926991829174642
21033648 29 18261376859002236533
21267235 1 18270407096798721638
21279426 13 18194401095742697572
212847 35 18408042914053960964
221357 26 18342173328323146525
23402539 116 18342450469941274901
23402655 69 18202843274806463852
23559900 14 18341894113015873282
2916195 48 18341324582766587257
3004659 81 18115313263982757326
34934 24 18270956947180913802
351380 180 18413387635681321029
3545911 37 18412545439965874632
366044 4 18334011709545096251
4047638 21 18409730668713258690
495365 180 17703498995922066930
5104073 3 18410852208927869739
542803 24 16702023075820684113
59755656 215 18188208681074016591
633830 44 18411411809202373535
69090 78 18341608248166069223
77779 3 18342175591986741021
8272917 22 18060143124284379462
9709674 26 18338800142708341574

> <PUBCHEM_SHAPE_MULTIPOLES>
332.47
11.9
2.03
0.79
6.94
0.77
0.01
-2.1
-0.21
-1.24
0.33
0.14
0.09
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.102

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$