91747
  -OEChem-10091913123D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.3330    4.7300    0.0226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.0803    0.0660 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -1.8998   -1.0656 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -1.9494    1.1122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -1.0379   -1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -1.0935    1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.3435   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.8763   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -1.8631   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    0.2869   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.0753    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -2.4219   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.4704   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.9438   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1237   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061    1.0827    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -1.2123    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    2.4504   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    2.4094    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    3.0932    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -2.6760   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.8941   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.7363   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    0.9149    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843   -0.1449    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -3.0208   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -3.0398    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.6274   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.5544    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    2.9705   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    2.8972    2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  3  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91747

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.28
11 0.28
12 0.28
13 0.09
14 0.3
15 -0.15
16 -0.15
17 1.08
18 -0.15
19 -0.15
2 -0.34
20 0.18
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.56
6 -0.56
7 -0.22
8 -0.51
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 8 acceptor
5 5 6 9 10 11 rings
6 13 15 16 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001666300000001

> <PUBCHEM_MMFF94_ENERGY>
50.6397

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18122909724512947391
116883 192 18197505030290707070
12035759 4 18045815401268973940
12054548 360 18335698347164750516
12553582 1 18410858737293911639
12788726 201 18264493888767543402
128993 33 17767144351108110065
13132413 78 18341615970432786844
13134695 92 18338785810154068095
14250199 8 18196363947859108775
17138139 8 17188645834302359341
17357779 13 18270388391524862855
18981168 100 17901659690050079247
20600515 1 18272381896785981270
20671657 1 18122913298062796871
21041028 32 18336841813899342249
21524375 3 17190948674984246980
23419403 2 17272536513631473960
23558518 356 17901116222179576002
3071541 158 18337110188898544534
3084891 72 18192419776138078659
350125 39 17977391860401247611
4175511 71 18411707603278146007
6438718 38 17772748269680055661
68521 5 18339364059319113094
6992083 37 18131624599825368999
7364860 26 18123188179995734756
74978 22 18267302208837057271
81228 2 18193564371989776402
9981440 41 17258204702044455617

> <PUBCHEM_SHAPE_MULTIPOLES>
369.05
5.72
4.46
1.16
3.75
5.13
0
-4.29
-0.15
-2.18
-0.02
-0.01
0.26
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.041

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$