65661414
  -OEChem-04182406013D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.2933   -2.3687    1.6998 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    1.7216    1.9207 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -1.1891   -1.8241 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.0826   -0.0918 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.7850   -0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.3312    0.0988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.2464   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.3054   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.2679    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.6568   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.7793   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -1.0204    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.1492   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.9768    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5035   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.6508    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259    0.4340    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465    0.9141    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -0.5661   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.1428   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    1.1167    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    1.3371   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -1.1975    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.7125    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    1.4659    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.1666   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3788    2.5147   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    2.7655   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65661414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.54
11 -0.15
12 0.18
13 0.1
14 0.19
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.19
4 -0.19
5 -0.57
6 -0.55
7 -0.9
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E9E9E600000002

> <PUBCHEM_MMFF94_ENERGY>
67.8021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410006658921871443
11089746 13 15339116862622545122
11471102 20 17632860824003218644
11796584 16 18187928340322398970
12107183 9 16809239594050314664
12236239 1 16225768527469744614
12403259 415 18343016714071542489
12500047 106 18259982673736045155
12507557 5 17561083643647417970
12553582 1 14129330832350323218
12596602 18 16154000135292342421
12670546 56 16370724854894329717
13134695 92 17561084683551833824
13583140 156 18412262869440597074
13675066 3 18410858793276133994
14386348 63 18341620325423941554
15042514 8 17750809925052077499
15375358 24 18343585135433276327
15653759 3 18335986453518082171
17349148 13 16200433567710635510
1813 80 14418135063325245086
18186145 218 17775847921396065087
18219364 16 17988369263927664043
192875 21 16200435788166283346
19489759 90 18259702307219339503
200 152 16128655241025444657
20279233 1 18342184370625873287
20645477 56 18409451384423102547
20645477 70 17775011146003498670
21033648 29 18343007904845874193
21065201 7 18187367635813628731
212916 134 18040986316087459305
231179 274 18272367568558531054
23402539 116 18334008393487134341
23493267 7 18259981569892293201
23536379 177 17749390352376350712
23557571 272 18334301967439634085
23559900 14 18188779331698220886
4072396 5 17917418784480011930
474 4 17060341846238587458
573450 72 17240482520166712715
57724786 102 17988087806173456520
602551 16 17968381255031459642
7471813 234 14764340548747001424
77492 1 16009035007553491407
9971528 1 16343990200206969696

> <PUBCHEM_SHAPE_MULTIPOLES>
375.81
10.65
1.8
1.42
3.72
0.39
-0.16
-2.64
-0.63
-2.86
-0.19
1.04
0
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.605

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$