71562776
  -OEChem-04262419593D

 34 35  0     0  0  0  0  0  0999 V2000
    2.2449   -3.7454   -0.5467 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.6286    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373    0.0833    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148    1.7188   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    1.5043   -0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    2.8130    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -0.9249    0.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -0.7202   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -0.2781   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    0.1789    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -0.2477    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -2.0459   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    0.7353   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377   -1.5733    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -2.4725   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    0.4670   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.1092   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.5344    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    0.4036    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    0.8350   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223    1.7120    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    0.3532    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.2145    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.7608   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.2310   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.9519    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    1.9012   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.0876    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.2412    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.0279   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677   -0.3218    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249    0.1676   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    1.3855    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702    2.3434   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71562776

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
46
51
27
20
40
41
30
56
5
23
7
26
6
62
32
39
29
63
58
52
59
36
42
13
31
22
44
28
35
9
34
54
57
48
53
12
16
38
49
19
17
64
3
43
8
21
45
4
60
11
24
55
61
33
18
50
25
47
15
10
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 0.09
17 -0.15
18 0.16
19 0.34
2 -0.36
20 0.63
21 0.66
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.43
34 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 21 anion
6 7 9 13 16 17 18 rings
6 8 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0443F61800000001

> <PUBCHEM_MMFF94_ENERGY>
66.2163

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968096442770175321
10165383 225 18413109489594538552
10411042 1 17836368143147619486
106641 1 17968101954109930601
10835480 77 18334851663852434965
11724838 91 18114181981800683175
11796584 16 13110956539970409684
12236239 1 16773789265054851435
12403259 118 17896319306418822068
12403259 415 18115869603484929999
12670543 26 11887958744082978737
12730499 353 18411141316214568802
13533116 47 18059292050876969235
13631057 29 17986380308277349647
13955234 65 18338515223394849538
14251732 16 18335422391801192483
14251752 14 13254805616014415945
14461889 52 17967823777193375875
14790565 3 18266459995804585324
15183329 4 13398640436909187757
15475509 35 16371557082792919330
15961568 22 18113337492346530188
17844677 252 18269280050124931369
17980427 23 17604150457761909310
18335252 114 18341606011015726300
18335252 98 18411142459519947027
19784866 170 18334857233717531652
204376 136 18340766031149781570
20612939 158 18200878375067344774
20645477 70 18200593566763827271
21049683 271 18117850902454664614
21315764 119 13614249182822963969
220451 1 17632571639945398703
22224240 67 18334574676657047443
23557571 272 17386290865691332430
23559900 14 17677907729178104519
2916195 48 18113897139812445873
293599 30 18340205284619883336
34797466 226 18060145310485822231
3545911 37 18408605850800571033
4073 2 18335145289402343987
4340502 62 17385441020850147962
5104073 3 18042688300068653617
5385378 56 18412824664738516130
59682541 35 18187372064895374777
59682541 52 16773251625813237220
6025842 7 18271524200264707366
621550 34 18260825951820108654
6438161 24 12031793526645104092
77188 2 17690558590383632350
8272917 22 18271806779026680134

> <PUBCHEM_SHAPE_MULTIPOLES>
411.15
15.9
2.54
0.87
5.92
1.44
-0.05
-11.44
2.1
-4.18
-0.46
0.62
-0.09
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.658

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$