70583920
  -OEChem-04252404293D

 50 51  0     0  0  0  0  0  0999 V2000
    5.2196    0.7980   -1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -2.2169   -1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246   -0.8629    0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -1.0060    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -4.5146   -0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.3017   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    0.3551   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.7801    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.3634   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.8997   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -1.5343    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    2.5842    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995    3.0625    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    0.5596   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    0.0206    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.3042   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    3.4645    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -0.3813   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    1.9024   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    0.1407   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.0979   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.6679    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.8928    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -3.0508    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -3.3114    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513    0.8143   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.1292   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -0.0923   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -1.2839   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    2.9108    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    3.7714    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.7434    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.3551   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    4.4604    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.4452    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -1.4394    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    2.6505   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -0.2397    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -1.5990    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    0.0148    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194   -1.2732    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    0.1950    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -1.0954    2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -3.4655    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -3.5045   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -3.3564    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -3.2063    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604   -3.3976    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -5.3266    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -4.4752   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 25  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 28  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70583920

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 0.3
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.57
22 0.3
25 0.33
28 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
4 -0.73
49 0.36
5 -0.99
50 0.36
6 -0.14
7 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 cation
1 5 donor
3 11 23 24 hydrophobe
6 6 8 10 12 13 17 rings
6 9 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0435067000000001

> <PUBCHEM_MMFF94_ENERGY>
69.4272

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
12174731 88 18336541608185736138
12422481 6 17274834553300379926
12616971 3 17896053056948688884
12760667 363 18412822487110735245
12969540 37 17546162369622253749
13103583 49 17914923008996005649
14150023 24 17908146474064188657
14211702 104 18411141308046854782
14251751 18 18343299271458957786
14844126 61 18410858724968198985
14866123 147 18412550916750745403
15250474 111 18335139769904865154
15348495 7 18130780132304065512
15728490 83 18262808474866091539
17492 89 18337953505679810268
18927931 339 18412550881589160221
19319366 153 17473546231523903196
20621476 30 18409451345478701286
221490 88 18267588090307853869
23428019 142 17313105271460659970
23559900 14 18339070579751334161
23569914 2 12109764504850704630
249057 3 18188206499289055469
25122255 55 18339367357854269246
316301 35 18340203102391381776
397830 11 17845638331838666888
4015057 19 17240780505288652148
4073 2 18269556053366087082
484985 159 18410573994701637679
5104073 3 18273498961803068088
531348 171 17532366457203653245
5372103 7 12678083111984235771
559249 180 18263362499892912133
6431902 208 18408602591010681306
7495541 125 18273211998269375464
7970288 3 18410290358512858334

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
15.72
4.55
1.02
22.21
3.05
-0.13
13.21
-2.34
-5.9
-0.2
-0.26
0.23
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.058

> <PUBCHEM_SHAPE_VOLUME>
276.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$