56604880
  -OEChem-04242423493D

 28 29  0     1  0  0  0  0  0999 V2000
   -5.0427    2.4054    0.3475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    1.8873    0.0095 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.2438   -1.8230 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    2.6023   -0.4736 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.1324   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -2.8583   -2.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -1.7133   -0.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7743   -0.6904    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.1865    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.7986    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.4655    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.0415   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    0.3280    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.2963    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -0.2129    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    0.4911    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.9981   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -2.3574   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.2229    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.4911   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.5369    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.6434    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.0275    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.0913   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.7485    2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245    0.1792    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    0.6562    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    1.5647   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
16
9
5
7
6
8
15
10
12
14
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.17
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.36
19 0.18
2 -0.34
20 1.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 0.49
8 -0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 9 10 13 14 15 rings
6 8 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
035FB8D000000001

> <PUBCHEM_MMFF94_ENERGY>
41.5421

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17168148905750068867
10498660 4 17775564226253923001
11221954 11 18044934567806569621
11640471 11 18339624724683448058
12403259 118 18336536132676810329
12403259 327 17604715430918967171
12633257 1 17385716959402959153
12788726 201 18125141986874675783
128993 33 18263647427495626264
13583140 156 17676760977673979611
13681431 1 17268086648619855935
14004458 79 17127014144141005527
14251764 38 17829602865107677453
14251764 75 18337405919115460273
15342168 16 18339925914230129085
15534591 1 18265057014519361170
16752209 62 17916567878011947911
16945 1 18116422657343558459
17357990 137 18341887472453225250
1813 80 17266670451699637263
20715895 44 17686610252771035841
21452121 199 11095877116778486550
21475661 188 17610050171343849397
21503847 285 18262522472613100592
21524375 3 18341886390327337803
21756936 100 17970922278496686724
21864079 5 18412547625925276625
22094290 62 18261663801413662642
22907989 373 17487052525243341959
23503958 8 10882493839120523532
23557571 272 17127872888586742242
23559900 14 17981616966307700639
23598291 2 18336251423136259102
2637199 183 18338814354601727524
474 4 18268146462200157961
49207404 50 17603881012998936217
57100710 29 18268411581429734866
621550 5 15721921550543069322
633830 44 17969504986770887556
7097593 13 17823403920990623187
7615 1 18119501453474000938
7832392 63 18337667615940709056
81228 2 17199655604744626111
88987 49 17773862272321870482

> <PUBCHEM_SHAPE_MULTIPOLES>
381.68
7.72
2.76
1.82
4.68
0.03
0.32
6.86
-1.64
-0.88
1.26
-0.52
-1.03
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.659

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$