71347477
  -OEChem-05062422023D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.6254   -0.6405   -1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.2702   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.0292   -0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3910    0.1533    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    1.3157   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856   -0.2348   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.4183    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.1525    1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.3162    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.1004   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8453   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    2.4338   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    2.2141   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.5264    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.6169   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.7437    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6743    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.7051   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    1.1022   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    1.3730    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.3883    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.4755    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -1.2975    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.0497    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.1129    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    1.2022    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    2.3022    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    1.3520    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    3.4507   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    3.0413   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -2.4069    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    1.4406   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -2.7461    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153   -0.8439    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -1.3603   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71347477

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.66
11 0.03
12 -0.29
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
29 0.15
3 0.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
5 0.14
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
4 4 7 8 9 hydrophobe
6 3 5 6 11 12 13 rings
6 6 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0440AD1500000001

> <PUBCHEM_MMFF94_ENERGY>
81.4446

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18201715115973683273
10948715 1 17831578674026505717
11578080 2 17771873186978420833
12138202 97 16805593798191819054
12423570 1 13342972330645879000
13024252 1 16878517712839616649
13172582 1 18341622485966564774
13538477 17 17775573039099149907
13898156 1 17701842061383530425
144361 1 18338498794669454304
14617773 55 17701265955934686532
14817 1 16599615456015320681
15001771 113 18200027494257898654
15881359 60 18266173920553390681
16945 1 18337942476129811372
18721546 61 17972579018727882037
19010151 120 18339907303545816678
21524375 3 17107617260236340196
22112679 90 17416420950584112249
22344851 12 9759113432622497583
22344851 262 18272095980443516107
22713034 7 18192159415030229942
23236772 104 18059295469290732250
2334 1 17903358452679011996
23419403 2 16909973726966863745
23559900 14 17109593079028167394
2748010 2 17905606606091719916
427121 178 15767003829552921083
598444 67 17465685393521196754
63268167 104 18337669840449016380
68419 9 17699878372402916501
6992083 37 18271534129885632422
77492 1 18131074856616261940
81228 2 18042676213825408596

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
3.97
2.31
1.54
2.12
0.56
0.39
-0.96
0.24
0.3
-0.46
-1.31
-0.17
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.282

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$