70501222
  -OEChem-04192422023D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.6787   -0.2876   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.5013    0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    2.3550   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    0.2354    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.2347   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.4224    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.4574   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.6809   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.9756    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328   -0.1164   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -0.8568   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.7999    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -1.3722    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.9761   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    1.2386   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.1046    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    0.1071    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042    0.5018    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    1.3488    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   -1.4107   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.2634   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.6933    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -1.5684   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    1.4070    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    1.8318   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -1.9345    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    0.2915    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5437    0.2369    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    1.5711    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    0.2667    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  3  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.54
14 -0.14
15 0.54
16 -0.14
17 -0.14
18 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 0.03
5 0.01
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433C36600000001

> <PUBCHEM_MMFF94_ENERGY>
59.0976

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412544323290124025
10912923 1 18272933812857305195
11287383 113 17968097546819129515
12107183 9 17620759383931366251
12236239 1 18343302574278096253
12616971 3 18412536613544422078
12788726 201 17632587019785475321
13167372 99 18340208488375849169
13167823 11 18342174449140656182
13533116 47 18334575702874974746
13760787 19 18272931656467471359
13760787 5 18413099563808904399
13955234 65 18334007277481816586
14386348 63 16660365861409433067
14528608 73 18340770437617396500
15242433 33 18343582953906472607
17492 89 18196935461402636370
17834072 33 18412543223472541135
17844677 252 18261115132174077877
19050596 39 18342453742585002442
200 152 18410851053787160685
20279233 1 16515688827128670394
20645477 70 18261671480878848498
21033648 29 17385989698347988045
21065198 48 18270684164447714849
21267235 1 18340211804185189774
23402539 116 17632569453738473365
23532345 1 18334017207145147272
23536379 177 18334575720698103633
23557571 272 15913062996835800633
23559900 14 18335700584837372080
239999 70 18342182137775999886
26918003 58 18113338613142381843
29717793 49 17917715682209269468
300161 21 18201994434897832349
3004659 81 18131073693223736158
33824 294 18186517683788185450
34797466 226 16056604312914443056
3545911 37 18334297578051486198
4214541 1 18340485569400269913
42630746 31 18409167706101977190
4340502 62 17894351089862307051
474 4 18261677094612081524
5104073 3 18335414729289536026
5374978 207 18060133228278601256
542803 24 18273215300587055237
8272917 22 18411702058771116958

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.07
1.63
0.85
8.64
0.09
-0.02
-1.92
0.99
-2.32
0.05
0.4
0.04
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.494

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$