70633719
  -OEChem-04252408043D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.9216    0.0694   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    0.0717   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.5896    1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891   -1.4864    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    0.6905   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.1569   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    1.0989    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.3358   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681    0.5319    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -1.0030   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.4062   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.9135   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    1.4955   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.4289   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433   -0.4701    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -0.5697    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -0.9090   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -0.3443    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    1.4868    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    1.9072   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    1.3065    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.3140    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -1.9784   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    2.3337   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.8418   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.4780   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    1.3972   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.5490    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739   -0.0486   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5949   -1.3417   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152   -1.6706   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   -1.3901    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  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
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70633719

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
40
4
19
25
33
36
8
49
46
34
17
13
26
22
23
29
41
32
21
11
47
15
27
30
10
42
3
9
6
39
37
50
38
35
7
43
48
45
20
44
28
51
12
31
16
2
24
14
5
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.66
16 -0.14
17 0.06
18 0.71
2 -0.43
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 0.08
7 0.28
8 0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 18 anion
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435C8F700000001

> <PUBCHEM_MMFF94_ENERGY>
47.0814

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15267342916577395992
106641 1 18201433710143633152
11315181 36 16877949338949415413
11796584 16 16008752415568760536
12091667 2 18411982456153783933
12166972 35 18412826910268498768
12236239 1 18202002114046247408
12670543 26 11674875585158348184
12714333 28 10447927265446153416
12916748 109 16773803575959585472
13533116 47 18040995086896273706
13668630 136 17603305951153512763
13862211 1 18410855447501781302
13964095 4 14634866440358343755
1420 363 18411143536796777447
14251764 18 18343582954270358920
14251764 46 16702583822640446980
14849402 71 17488739120283420328
15048467 5 11167938056864638786
15183329 4 11314023595747642057
15716309 27 18342176661328161075
17834072 8 11963392959809755555
17834076 25 9079116652593691409
19489759 90 16515684434084040773
200 152 18413671314593523945
20621476 66 10231751201803334099
20621476 8 7925643214513728746
20735858 18 17775003483528446110
21054139 6 18202558510528857335
21150785 3 12179848320965399225
21267235 1 18338519643532862102
220451 1 13901904501582163868
22224240 67 17989481935889122846
23035841 295 18131068238319851575
23402539 116 18261110756024376749
23559900 14 17676490609308902289
293599 30 9151170948139135417
29717793 49 12973604413752229602
347723 3 9871750191448193590
34797466 226 16343708768280528944
4340502 62 15195568996413042204
4463277 17 18409166606331977596
465052 167 18260834804053588938
59682541 35 17988643042845200603
59755656 215 16660359255813276154
7495541 125 16415193537881242385

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
18.16
1.29
0.83
4.48
0.13
-0.03
-6.14
-1.56
-0.4
0.04
0.97
-0.09
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.143

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$