208901
  -OEChem-06282408383D

 52 53  0     1  0  0  0  0  0999 V2000
    4.4315   -2.7631   -0.5297 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299   -1.8236   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715    2.9920   -0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -1.6859    0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998   -0.0278    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -2.1281    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -2.7869   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -2.6215   -1.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.4592   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -0.6701    0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0475    1.1280   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    3.5686    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    3.6118    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.6497   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.2312    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    2.1799    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.3781   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    1.2748   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    2.8564    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.0417    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.5232    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.5374   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -2.7291    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.4182    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2242    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.2384   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -3.9317    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -4.2254    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.0641   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    1.2182   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -0.3676    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    4.1044   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    4.1154    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    3.1033    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    4.6559    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.2099   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    2.6154    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.8975   -2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    3.7292    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    2.0122    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    2.0387   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -3.0617    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -2.2388    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -0.2829    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.2198   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -4.4369   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -3.6243   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -4.6451    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302   -0.2750    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -5.0896   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -4.2891    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823   -4.1721    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208901

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
26
33
90
14
17
87
72
63
10
49
52
40
75
95
80
15
61
13
47
92
74
62
85
22
12
48
97
37
35
7
71
16
30
46
58
11
18
55
56
20
64
53
19
105
69
4
34
91
76
66
24
68
96
32
41
36
81
27
67
102
38
2
88
5
84
51
28
42
57
6
73
106
29
8
44
98
25
50
78
60
54
23
101
103
83
100
93
104
65
77
43
59
94
31
9
3
45
82
21
99
86
79
39
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.38
10 0.34
11 -0.14
12 0.14
13 0.28
14 -0.15
15 -0.15
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.56
20 0.66
21 -0.15
22 -0.15
23 0.28
24 0.08
25 -0.15
26 -0.15
28 0.11
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.27
40 0.15
41 0.15
44 0.15
45 0.15
49 0.5
5 -0.65
6 -0.57
7 -0.65
8 -0.65
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 20 anion
6 11 14 15 17 18 19 rings
6 16 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0003300500000001

> <PUBCHEM_MMFF94_ENERGY>
69.7254

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 12717464911965500754
10692045 39 18411149048025821851
10864689 126 18119802509243459423
10928967 22 18113615642854282842
11135609 12 18409720743328843544
117089 54 18268154158486919854
11756154 5 18194955246084238574
11796584 16 17896866686725970684
12107183 9 18198917928813887905
12422481 6 18342746213158285585
12925494 130 18126280836276285625
13533116 47 18340207496301616313
13561361 72 18335696156673887795
14251740 57 18408886243593320212
14251764 30 18337675208989227424
14739800 52 12031524150617562253
14866123 147 17980761537175867569
14950920 106 17988928838384716779
17492 89 18411416181226262708
17859628 70 18339358669093582176
1813 80 16878775149539130045
20775530 9 18341041909699430398
21315759 227 18118107088267686406
22889206 1 17554881444991016313
23559900 14 18408600344700464516
3117164 225 18343027662270715065
345986 75 17704076191676023505
3886686 26 17840037247428853729
404807 14 18196662787367868563
4435113 14 17896052099128544163
50080093 196 17762880457563886854
56633871 153 18343015619002458319
613672 6 18194936618441713300
6422251 121 18261109626126523827
6433294 58 18338232773259433202
7970288 3 18192708947827675946
86090 222 17822292430941236307
9555976 147 17346612885013819163
9980921 177 18129399133352766945

> <PUBCHEM_SHAPE_MULTIPOLES>
538.99
14.67
5.7
1.4
10.11
2.7
0.04
13.22
2.72
-4.17
0.19
-0.77
-0.16
2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.688

> <PUBCHEM_SHAPE_VOLUME>
310.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
