38668
  -OEChem-05042415413D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.1567   -4.6364    1.3878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    1.9019    1.2613 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    3.0397    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    2.9165   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.8326   -3.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.6017   -0.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.5982    0.9313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.6416    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.7388    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    0.5603   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.4247    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.8436    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8097    1.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3993   -1.8324    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -1.9740    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.2458   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.0184   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -3.0596    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -3.1284    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    1.0062    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -0.6813   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.8365   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.8510   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633   -0.0922   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.0056   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    1.5748   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.0275    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -1.8438   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -2.0390    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -1.0126   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    0.0514   -3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -3.9506    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.2643   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    3.7274    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    1.4278    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -1.5682   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -0.2230   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.4677   -3.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
20
9
23
21
7
18
13
8
22
2
10
4
16
24
17
6
12
25
19
5
15
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.3
11 0.28
12 0.57
13 0.59
14 -0.15
15 -0.15
16 0.09
17 0.28
18 -0.15
19 0.18
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 -0.15
28 0.15
29 0.15
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.4
4 -0.57
5 -0.68
6 -0.48
7 -0.7
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
6 16 20 21 22 23 24 rings
6 8 9 14 15 18 19 rings
7 6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0000970C00000001

> <PUBCHEM_MMFF94_ENERGY>
83.6674

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17899168080478809257
108634 29 17690828378078727207
10906281 52 17987530375870175752
12293681 160 18270973358029575080
12293681 25 17986131809948436486
12553582 1 17907002981575305139
13004483 165 17038365606834438627
13140716 1 18267281283840560387
13149001 5 18197512920076739516
13681431 1 17681261170801733083
14181834 199 18115012014343119402
14787075 74 18270386214699325338
16945 1 18408048407238037368
1813 80 17614006183561999847
20600515 1 17200781195122926336
20691752 17 18408880754567431337
21452121 99 18045781449346763666
22112679 90 17843121402960563281
22182313 1 17624148487428815956
2255824 54 18337378366720063747
22907989 373 17324924145317136141
229495 10 17755317664489824493
23419403 2 17337063806002256230
23557571 272 17615409594211038798
23558518 356 18057047024042191065
23559900 14 16630521838893228657
23598291 2 18126850391546061871
238 59 18409165523942216315
2748010 2 17620478342894304986
4409770 3 17400910299086159538
474 4 18335971056350645129
5262128 65 17561095733954151277
633830 44 18342744048273280909
6992083 37 16608857834868161354
7364860 26 18200008699691910651
81228 2 17394739817982191746
9981440 41 16981217880190559344

> <PUBCHEM_SHAPE_MULTIPOLES>
460.93
6.06
4.09
2.05
6.43
4.3
-1.12
-2
-3.32
-2.57
2.76
-0.81
-0.98
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.957

> <PUBCHEM_SHAPE_VOLUME>
252

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$