70595395
  -OEChem-04262410443D

 34 35  0     1  0  0  0  0  0999 V2000
   -4.7702    0.4871   -0.1329 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -2.1448    1.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -2.6023   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.2238    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    0.5872    1.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6872    0.5040   -1.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7789    0.6966    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -0.0284    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.8998    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -0.3087   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.0055   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -1.7761    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -0.4786    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    0.5962   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.3043    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    0.7704   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421    0.3202   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    0.0511    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    1.4690   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848   -0.1441    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.5143    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.4931    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    1.7198    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -1.2120   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.2860   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -0.6072   -2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    2.1762    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    1.9854   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.8672   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.9602    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.9413   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -3.1169    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.6532    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.2519   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70595395

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
12 0.67
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
2 -0.65
3 -0.57
30 0.15
31 0.15
32 0.5
33 0.15
34 0.15
4 0.16
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
4 4 5 6 7 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0435334300000001

> <PUBCHEM_MMFF94_ENERGY>
45.7565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18408045104334249059
11031198 65 18411135831530496429
11132069 177 17603868948541361269
12138202 97 17984994940583947078
12251169 10 15936403472403345021
12326174 3 17988922241214658030
12932764 1 18342736300183576717
13134695 92 17973981991264571678
13538477 17 16917054577981808199
14181834 199 18262231106485462798
14817 1 13340431321067769362
15219456 202 18040992904198000163
15775835 57 18339356465241810318
15852999 172 17968923258613883939
16945 1 17241341307288088972
1813 80 17342952451495543574
18186145 218 18270982222683668780
20559304 39 17988073375346370907
20600515 1 16960682932984299894
21501502 16 18192431870681321937
21524375 3 18266455584756621034
21730867 7 18335699425164507899
23402539 116 18201153360322175468
23419403 2 17550161121397784742
23493267 7 16702308970746075319
23557571 272 17531828933931092195
23558518 356 17692515029105139376
23559900 14 17313106289568140747
25 1 17988649652578381072
276578 36 18409162233965281162
3060560 45 18131348605078747751
474 4 17201910642884219952
495365 180 18267849628309665773
7364860 26 18334854961801372298
81228 2 17329133080355364386

> <PUBCHEM_SHAPE_MULTIPOLES>
330.84
5.68
1.94
1.58
4.8
0.9
-0.34
-2.41
-0.58
-1.57
0.44
-0.48
0.02
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.474

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$