56604870
  -OEChem-05072419143D

 26 27  0     1  0  0  0  0  0999 V2000
    4.9369    2.2491    0.4246 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.1651    0.8204 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    0.1021   -0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.7237   -2.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    2.1468   -1.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -1.2384   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3242   -0.3738   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.7414    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -0.8904    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    0.9538   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -1.1686    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -0.0793    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.7651   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.2485    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872   -0.7000    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.5148   -1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.5366    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.1692    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    1.4243   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -2.2343   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    1.3761   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.8451    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.4956    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    2.7973   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -1.0110    3.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.5400    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  3  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
15
33
31
19
25
44
12
43
13
2
22
39
16
29
14
32
17
41
30
23
45
7
36
40
3
4
28
42
35
38
9
20
18
10
11
34
8
37
27
6
5
26
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.36
17 0.38
18 -0.15
19 0.48
2 -0.19
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.62
4 -0.56
5 -0.56
6 0.49
7 -0.14
8 0.17
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 3 8 11 15 17 18 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
035FB8C600000001

> <PUBCHEM_MMFF94_ENERGY>
39.0281

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15806623351831585633
11221954 11 18195537986729975737
11370993 144 17530956982576685184
11640471 11 17988637519274437002
11725454 13 18263347128209948997
12077114 3 18113903779473215449
121448 382 16128654163041654583
12507560 40 18114187440429784010
12553582 1 13551194376807196594
12633257 1 16660637492495557948
12788726 201 17557967713768448142
12892183 10 17530969111073601968
133893 2 17272874016593827623
13583140 156 18338799038616377659
13705890 14 10375876251614614720
14178342 30 16443354195047500723
14790565 3 17753060668246136356
16945 1 18340213981385546650
17980427 26 17897704510211993951
1813 80 16338114242111139766
19049666 15 17677326083157567066
192875 21 17560510695078723089
193927 3 11026061457673878312
19784866 170 18113621209654559404
20871999 31 13542466441154044601
21033648 29 16805878469178385389
21065199 12 17967258619215086800
21475661 188 17968929774111342997
21524375 3 18058178386814682646
21713013 43 11743842456200343057
21756936 100 17902525019013893620
22892500 29 18115304454028477783
22907989 373 15839866458985434292
231179 274 18412833507849383480
23419403 2 15037898706894309431
23559900 14 17677061118409987294
2838139 119 18337937996906819925
81228 2 16699204095284568278

> <PUBCHEM_SHAPE_MULTIPOLES>
370.66
8.08
2.22
1.92
2.05
0.36
-0.61
6.63
1.76
0.52
-0.67
-1.6
-1.11
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.103

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$