70563337
  -OEChem-05052421133D

 45 45  0     1  0  0  0  0  0999 V2000
    2.1829   -1.9851    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.7067    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.1875   -1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    1.4309   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6576   -0.2431   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739   -1.7498   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    0.3600    0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1491    0.6722    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.2272    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.2306    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -1.0061   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.7934    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.8301   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    1.5284    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.5215   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -0.0819    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.0726    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1092   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    0.2898    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.6285   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -3.3019   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -0.5877   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -4.2581    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.1557    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.5670    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.6791    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.7365   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.1397    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.1643   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -1.0356    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    0.7036    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -0.1519    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    1.1624    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.2273   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.3272   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.3347    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290    1.2042    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.2383   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -3.3016   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -3.6108   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    3.4503   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -4.2555    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -3.9510    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406   -5.2770    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2392   -1.0308   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70563337

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
76
47
70
27
38
69
63
14
34
74
77
40
30
56
57
72
23
28
60
54
75
41
68
44
58
33
61
39
52
12
53
59
17
55
66
73
46
25
62
43
71
48
19
16
67
49
42
50
65
36
45
37
32
64
6
21
13
35
11
24
31
2
18
15
8
22
20
26
10
7
3
4
29
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 0.14
15 0.66
17 -0.15
18 -0.15
2 -0.65
20 0.06
21 0.28
22 0.66
26 0.15
27 0.15
3 -0.57
33 0.15
34 0.15
4 -0.57
41 0.5
45 0.5
5 -0.65
6 -0.57
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 4 15 anion
3 5 6 22 anion
6 8 10 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0434B60900000001

> <PUBCHEM_MMFF94_ENERGY>
46.9449

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 7925636639414911219
11796584 16 18409160005536670155
12236239 1 17821444673786816801
12596602 18 16988844986605298739
13150687 139 17970092087504854220
13167823 11 18272654520019496861
13533116 47 18342740689777316131
13583140 156 17916565567245754329
13878862 14 10735594614767887819
14863182 85 18342453712810648014
15183329 4 12324232850919996693
15348495 7 11167931486240058997
15537594 2 18060136570417467439
17492 89 18196933271301215531
17844677 252 18410297987055342525
20645477 70 18260266321892075129
21033648 29 13614240322758626243
212847 35 11095887072544177753
21285901 2 17603302635760403549
21503847 285 9367337146126050851
22224240 67 18271513287026536944
22289505 5 8790887406145031322
235170 7 17894905214195667719
23559900 14 18195521493754339673
239999 70 18130793347464611582
25222932 49 17845644971621087023
3004659 81 18260831488328202453
3060560 45 18335150791144277612
33382 64 18412831257550063259
4340502 62 18201430398275461280
5104073 3 17631451168571250665
6433294 58 18339360760785002703
7495541 125 18272365425655284993
7970288 3 17548703975948636423

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
13.18
3.13
1.31
29.95
4.35
0.13
2.48
-0.05
-3.13
-0.16
-1.61
-0.28
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.113

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$