70539638
  -OEChem-05092402003D

 46 48  0     1  0  0  0  0  0999 V2000
    3.9673   -0.5245   -0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    2.1345    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -2.5360   -1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.1016   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -1.2465    0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    2.1915   -0.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.2023   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.8990   -0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    0.5442   -0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7458    0.9423    1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6488   -0.2185    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -0.7148    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5068   -2.1737    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.8809   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -1.1674    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742    0.0265   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    0.5799   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    0.3030   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -0.7949    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859   -0.2938    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    2.6123   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738   -1.4215    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1098   -0.9218    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    1.3612   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.1313    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.0569    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620   -0.9904    1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -0.0912   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.3464    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718   -2.8198    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    2.8426    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.9903    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -3.4728   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    0.6904   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.1315    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -1.2119    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -1.6183   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.1857    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941    0.1244   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    0.5164    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    3.6646   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -1.8580    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -2.2203   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3727   -0.5054   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990   -1.7443    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2608   -0.1451    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70539638

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
79
54
64
10
75
50
33
24
37
32
22
63
36
77
60
70
66
41
40
16
42
29
7
12
76
9
26
78
80
28
30
52
53
20
25
65
69
61
4
5
34
3
58
73
44
6
67
74
72
47
39
51
2
38
21
15
11
17
13
14
57
27
59
31
68
23
49
46
56
71
35
19
43
8
45
55
48
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.41
18 0.37
2 -0.68
21 0.47
3 -0.68
31 0.4
32 0.15
33 0.4
38 0.4
4 0.05
41 0.15
5 -0.57
6 -0.57
7 -0.87
8 -0.62
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 7 cation
1 7 donor
3 4 5 15 cation
3 4 6 14 cation
3 6 8 21 cation
5 1 9 10 11 12 rings
5 4 5 14 15 16 rings
6 6 8 14 16 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434597600000001

> <PUBCHEM_MMFF94_ENERGY>
39.9993

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18129940217512009632
11719270 70 18408039624473496331
11796584 16 15864073208477774601
11963148 33 18260259755215374931
12236239 1 18060420244596540775
12403259 226 18266732498979638940
12516196 113 18410291428708229705
12623949 98 18059584520590345038
13533116 47 18202561795946210248
13685833 64 18261111898701513547
13862211 1 18333732407832198347
14170010 4 18337390539179542009
14216079 64 18409730643081066175
15183329 4 14562526272185433977
17492 89 17972025947088881362
18222031 100 17530685398703948276
18335252 98 18410012139669269678
19141452 34 18131345353904874119
20028762 73 18412545422707585879
20281389 69 11959738153300355651
21130935 74 18342741849434830267
21150785 3 16298392361543634622
21267235 1 18409451362378696935
21792934 111 18411689985649728929
22224240 67 17346595297038111871
22956985 138 17317307433436144074
23559900 14 18335420162945300412
23845131 108 17406278729050422297
293599 30 10519983772762526773
3004659 81 17530967994619526855
4340502 62 15841554067573536119
465052 167 18409169921714290895
5104073 3 18270952437291336448
59682541 52 12973874897232487833
59755656 215 18114182999386965163

> <PUBCHEM_SHAPE_MULTIPOLES>
430.82
19.74
2.26
0.92
38.98
0.56
-0.14
-13.37
-3.13
-2.28
0.43
-1.16
0
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.391

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$