61655002
  -OEChem-04242412473D

 22 23  0     0  0  0  0  0  0999 V2000
    2.9612    2.0948   -1.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    1.7531    1.2641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.0426   -0.2149 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    0.7434   -0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.3655    0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.2427   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -0.3171    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    0.8042    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.2218   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.4097    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901    0.8717    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.1544   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.4141    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.1076   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.3410    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    0.7037   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.3545    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.0431   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -2.2434    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.6865    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -1.9158   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -2.2606    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61655002

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 0.07
16 0.49
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.19
4 -0.62
5 -0.56
7 0.31
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 7 10 13 15 16 rings
6 6 8 9 11 12 14 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>
03ACC7DA00000001

> <PUBCHEM_MMFF94_ENERGY>
39.6995

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18408317791950316394
11471102 20 18040716974403811878
11578080 2 18123999473670387057
12236239 1 18411698781425888967
13288520 33 17989205936494424798
13760787 5 18410576219209678461
13862211 1 18114176394602554418
14115302 16 18341331175245720894
15342168 16 17460044099901443732
15536298 74 18341048614201589916
16945 1 17967814933934710538
17802600 8 18408038507243688812
17862501 102 18412259519824535418
1813 80 18043539317958428398
18186145 218 17968368039321955598
18522853 276 18342455941513319008
192875 21 18407762547179208984
200 152 18410289211903718187
20279233 1 15864076437897561155
20510252 161 17560523885229159809
20612939 158 18113340847047862276
21267235 1 18411989065491507871
2255824 54 18187366536776702362
2297311 6 17561091297579696064
23175994 123 16153711990094050646
23402539 116 17846771910492900247
23402655 69 18334852771378393133
23557571 272 17132120108762857280
23559900 14 18131063892203195408
26918003 58 18113902667287598091
34797466 226 17060063692052558652
3545911 37 18413107247078375494
474 4 18114465681618309180
5104073 3 18263083360871456993
537710 114 18343022207471740601
57096353 35 18340767169030947695
67856867 119 18269269243871637796
77492 1 18411700984817919391
9971528 1 18409166602622209052
9981440 41 17473539635055776200

> <PUBCHEM_SHAPE_MULTIPOLES>
327.21
9.29
1.63
0.94
0.72
0.46
0.01
-0.23
-0.62
0.79
-0.09
-0.21
0.19
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.261

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$