119194
  -OEChem-05102421013D

 37 40  0     0  0  0  0  0  0999 V2000
   -0.7141    1.6744   -2.3400 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -3.7008    0.5005 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    2.0544    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -1.0213   -0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587    1.1971    1.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.5631   -1.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    1.3942   -0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.0028    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -1.6493   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.9782    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    0.5505    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.5013    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    0.2773   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.3447   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -2.9911   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.2606    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.6947    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -3.6784   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -3.0365    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    1.2713    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.8240   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.3869    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    2.5232   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    2.0860    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    2.6541   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.2418    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.2865    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -2.1332   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -3.5450   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -1.2369    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666   -4.7214   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    0.9612    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.9728   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    2.1906    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    3.1990   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    0.8008   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    2.0884   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119194

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 0.09
11 0.43
12 0.28
13 0.14
14 0.04
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.72
21 0.11
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.37
4 0.33
5 -0.7
6 -0.57
7 -0.8
8 -0.33
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 5 acceptor
1 7 donor
3 4 6 14 cation
5 4 6 8 13 14 rings
6 16 21 22 23 24 25 rings
6 9 10 15 17 18 19 rings
7 4 5 8 9 10 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
0001D19A00000001

> <PUBCHEM_MMFF94_ENERGY>
86.1392

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18193296108137250580
105312 117 18409165493909158812
10688039 33 18048882084890612275
10871710 139 17610371567545295476
1100329 8 18122908629466001722
11370993 70 18338798905509515765
11578080 2 18338531793694565260
11582403 64 17242428561422366349
12173636 292 18340208488159571173
12422481 6 18046382766643740139
12730499 353 18193845834472098745
12788726 201 18118392067320954963
12969540 114 18262790766478189325
13034934 17 18261971647827349977
13140716 1 18339925913824161898
13540713 4 18202013148624618846
13583140 156 17676207953036740368
13681431 1 17326048958929711331
14142880 1 18261105317957184511
14787075 74 18202559562864149633
15324884 4 17753636558729304097
16945 1 17981610364156664963
17357779 13 18127116705304471015
17876694 64 17678736975756499302
1813 80 17901390317848467138
20600515 1 17392183419130182358
21033648 29 18336823078957319016
21285901 2 18128550451087093087
22182313 1 17917159402682917382
22907989 373 18193829560165716229
23114952 82 17396140136703696653
23227448 37 18408608092826793068
23419403 2 17199711503653644167
23536364 44 16972255267012345790
23557571 272 18340495581258953476
23559900 14 18130231450627795734
238 59 17759217628011886597
2748010 2 18272941530824177002
350125 39 18196660811144569304
3729539 64 17834131744669537062
4340502 62 18341616958554911233
4409770 3 18268418204206456542
469060 322 17385722543176960967
474 4 18200025119146486073
621550 34 17972886852467670325
633830 44 17915462684073821697
6442390 28 18337956693004440911
7808743 9 18334299794714164204
81228 2 18189620616817290315
9925002 15 18043827587251433661

> <PUBCHEM_SHAPE_MULTIPOLES>
487.36
7.84
4.2
1.52
4.32
4.69
0.46
-7.51
-0.26
-2.93
0.41
-0.17
-0.88
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.848

> <PUBCHEM_SHAPE_VOLUME>
265.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$