66479957
  -OEChem-06202408573D

 25 25  0     0  0  0  0  0  0999 V2000
    4.7682   -1.4966   -0.9396 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.6841   -0.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.9947   -1.0522 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.8617    1.1068 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -1.8109    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.5385    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.8176    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    2.1316   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    0.0207   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.2378    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    2.3902   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.3347   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    3.2818   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.1074   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.7125    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.6093    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -1.2787    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.4078   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.5575   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.3457    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    3.3170    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    3.2050   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    4.2407   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    0.4216    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -1.0708    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66479957

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 1.16
15 0.57
16 0.35
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.37
3 -0.34
4 -0.34
5 -0.57
6 -0.55
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03F6675500000001

> <PUBCHEM_MMFF94_ENERGY>
36.6277

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267023852059481006
10967382 1 17905042904086595801
10989021 7 18410574028127842200
12032990 46 18412266129684303706
12553582 1 18409161108420566858
14790565 3 17690847761361722544
15415430 112 18263930947235167180
15669948 3 18191862323726497890
16945 1 17616531096372349261
17804303 29 18272089366120196064
19141452 34 18060700593843914463
19591789 44 17111295667849552560
20510252 161 17838612258536435456
20645477 70 18047457109600098159
20871998 184 18200307715098715356
20871998 22 18340205284124225552
20871999 31 18261669260090431069
21296965 67 18411696590839658705
21339142 51 18336823074688186468
21501502 16 18410578430759730729
22213442 358 18411133645503035960
23402539 116 18127396874727200709
23557571 272 18270970020913520668
23559900 14 18196926670595741282
23598294 1 18264764355284067418
2748010 2 18339625807226443376
2871803 45 18336259072599574742
3071541 250 18337398243886783844
3312278 4 18263925449640027088
7364860 26 18267864080458301240
81228 2 18265897960278044280
8809292 202 18334014981982946378

> <PUBCHEM_SHAPE_MULTIPOLES>
298.47
6.8
3.01
0.79
6.36
1.96
-0.04
-5.09
-0.89
-1.07
-0.14
0.15
-0.28
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.896

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
