2801396
  -OEChem-09192621423D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.6880   -2.0022    2.1918 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9071    1.2643    0.6646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    0.7145    1.1564 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896    2.3879   -0.0148 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197    0.6444   -1.0147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -2.4918   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    1.0670    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.6469   -0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    0.0669   -1.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -0.3472   -0.5226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.7989   -0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.3943   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.7089   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.4212    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.9929    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -0.1955   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    0.6051   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -1.2726   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160    1.0212    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    1.0298    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -0.9693   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.0184   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126    1.4812    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -0.5180   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.7073    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.6123    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    1.2324   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -1.5481   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.6844    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.9261   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.6571   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.6836   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    2.4380    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -1.1315   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 22  2  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  2  0  0  0  0
 21 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2801396

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
9
13
19
17
10
18
16
11
3
8
20
5
7
15
12
14
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.43
11 -0.43
12 -0.14
13 0.4
14 -0.15
15 0.18
16 0.12
17 0.16
18 0.54
19 1.16
2 -0.18
20 -0.15
21 -0.15
22 0.69
23 -0.15
24 -0.15
25 0.18
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.37
32 0.37
33 0.15
34 0.15
4 -0.34
5 -0.34
6 -0.57
7 -0.57
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 11 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
6 16 20 21 23 24 25 rings
6 9 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002ABEF400000001

> <PUBCHEM_MMFF94_ENERGY>
60.8419

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.185

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17313107470815697828
10076449 9 14189289396842967783
10319926 262 17822579411786418835
11089746 13 16128376004496945706
11315181 36 16200152127104128267
11524674 6 15140966162192808769
125118 31 18409451401835678076
12616971 3 15068628222665144318
13288520 33 9439400225528156255
13533116 47 18188204283027778570
13668630 136 8286204950783598832
13673619 4 11025796500645587206
14123256 10 12607404394666302860
14178184 131 12396888609090874009
14251764 18 17676205775287782707
14556957 393 15267351746698166633
14729087 3 18412543206208477284
14856354 85 16515689974011974338
14933364 13 18411419518684396444
15142383 8 18412262844704319800
15183329 4 15913331295131908554
15348495 7 18041564766736062112
15461852 350 17489305329894654239
15510794 2 18408889547246551710
15537594 2 15068335735291534162
15716309 27 13334736829929950238
16110190 28 17749113339153541836
17093844 174 18409729594618305883
18643901 69 10592043570567083649
20281389 69 18410291398121329700
21033648 29 18340195401842074456
21150785 3 13039188121996283776
21267235 1 10665227042957941846
220451 1 16153425069684468410
22288116 15 16558738049563461237
23035841 295 14345796054386764464
23081809 10 14836136429111301366
23522609 53 14635451333495399574
23576562 1 15553586569881661728
246663 6 12685090372306491656
2838139 119 18273493464518916837
300161 21 17989205971592816934
4073 2 18260552268642404370
4093350 32 18114739348835314394
4325135 7 9007056868307085016
5104073 3 16878800437778683876
5385378 56 18114462254150271122
58260988 114 13551771685701563097
59755656 520 18412820296561993767
6009941 240 18187367657736650626
636775 72 18411136901416144929
9953998 17 17385721430722363416
999808 66 10881404223018146417

> <PUBCHEM_SHAPE_MULTIPOLES>
464.74
25.01
1.75
1.2
21.96
0.26
-0.35
-12.28
-3.68
-1.49
-0.38
-1.03
0.37
1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.229

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$