91683
  -OEChem-10091909233D

 34 36  0     1  0  0  0  0  0999 V2000
    0.9418    2.5792    1.5801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -0.6638   -0.7454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.0528    2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -3.1158   -1.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -2.5846    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -0.0734    0.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1708   -0.2299    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.2619    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -1.2930    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.3527   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -0.9595    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.4458    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    1.1257   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.0575   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.5428    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    0.2055   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.1064    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    3.6140    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    2.2939   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -0.5241   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.5380   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -3.3186   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.9041   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.4398    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.2049   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.5217    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.8997   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -0.9501    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.6538   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231   -1.6775    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    4.5913    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    2.2365   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    4.4475   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -4.1618   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91683

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.16
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 0.47
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.62
5 -0.62
6 0.71
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
3 4 5 22 cation
6 4 5 9 14 15 22 rings
6 7 10 11 16 17 20 rings
6 8 12 13 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001662300000001

> <PUBCHEM_MMFF94_ENERGY>
89.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15043637233671931322
11578080 2 18130220587679682313
11640471 11 17751089015915399124
11833330 49 18335414707514037965
12035758 1 18342173375984141889
12054548 360 18337955721888255285
121448 382 17983560927796590353
12553582 1 18265612259154260682
12643181 29 17834688098255299062
12714826 92 18413112770638413810
12788726 201 18260263040558628123
13140716 1 18339637940345245377
13149001 5 18269812299024880213
133893 2 17476091588415919907
13583140 156 17845633882406035538
13681431 1 17834113426269372587
14790565 3 18267592316825218057
14863182 85 17188086170056141805
15490181 8 17690002232476120355
15906896 17 18187654539713306651
16752209 62 18337379457499429495
16945 1 18261955133029250113
17492 54 18115297870218393733
1813 80 18053405436856299319
20600515 1 17843709834923445775
20602899 9 17914053097086646314
20645476 183 18190738622563440036
20691752 17 17975689807536930242
20905425 154 18196934581398499692
21330990 113 17910992108539128579
21524375 3 17825953615456704756
22112679 90 18124060015465237082
22182313 1 18122887983678716925
2255824 54 17474956900705296431
22907989 373 18339094708681638796
23419403 2 17631717400149903904
23557571 272 18270666654393660840
23559900 14 18199178500569240738
23598288 3 18261391092328482090
25222932 49 15749695330156283045
2748010 2 18196914772676631169
298252 57 18044934563110324840
3091708 16 9276272273050921737
352729 6 17978789004445582451
394222 165 17319290904924658208
4409770 3 18410573942370888895
474 4 17398389732740580081
497634 4 17486808331252894052
6138700 20 16754932365687707558
7164475 11 18335428988865730078
7364860 26 17480588582124931539
81228 2 18338508737840569715
9981440 41 17834390121047950536

> <PUBCHEM_SHAPE_MULTIPOLES>
431.51
5.49
4.48
1.42
7.14
0.2
0.25
-1.41
-1.62
-5.62
-0.37
0.14
0.21
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.905

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$