65536
  -OEChem-05062418153D

 49 50  0     1  0  0  0  0  0999 V2000
   -0.8801   -1.4017   -0.1304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    3.2470   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5747   -1.5171   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.1211   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    2.4296   -0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.4497    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390    0.9412    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -0.5404   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4294   -1.6838    1.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    1.0709   -0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    0.8164   -0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -2.5004    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    0.0891   -1.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1244    1.0968   -1.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9191    2.0833   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    0.8238    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.4390    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -1.6822   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.3469   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -0.7904    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.1147    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    1.9836    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.4034    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.6174    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -1.1959    0.9572 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9165   -0.2667    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8513   -1.9097    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -2.6663   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.0780   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    1.4216   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.9581    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -2.0941   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -2.4490    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663    0.1012    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -1.3997    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.0634    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.6029    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.3057   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -1.3435   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.3401    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2914    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121   -1.3286    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    3.2053   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -3.1295    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -2.4155   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -3.5601   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069   -2.0241   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4715   -2.9752   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    1.5411    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 25  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65536

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
70
107
37
26
61
13
65
83
28
12
74
38
64
23
53
88
14
62
5
54
100
27
6
59
47
39
72
9
31
15
21
79
69
42
99
19
103
87
20
98
4
82
67
7
55
8
45
66
84
43
60
81
33
50
57
46
16
56
24
76
68
25
10
105
91
41
51
11
95
63
29
93
3
85
48
30
101
58
92
78
36
89
52
104
75
73
22
77
49
96
44
90
40
17
71
102
1
94
35
106
86
34
80
97
32
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 -0.39
11 -0.65
12 -0.99
13 0.44
14 0.28
15 0.58
16 0.12
17 -0.28
18 0.37
19 0.57
2 -0.57
20 0.42
21 0.06
22 0.71
25 0.33
26 0.66
27 0.66
28 0.06
3 -0.43
31 0.37
4 -0.57
43 0.5
44 0.36
45 0.36
49 0.5
5 -0.65
6 -0.57
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 5 6 22 anion
3 7 8 26 anion
4 10 13 14 15 rings
6 1 10 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0001000000000002

> <PUBCHEM_MMFF94_ENERGY>
57.1493

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.424

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17561081427987423522
10299344 5 18260268521896635986
10319926 262 18271232851432165320
10391435 84 17458626787048844010
10411042 1 18337672031626337173
11315181 36 18408322177080575985
12236239 1 17822013073910961332
12596602 18 18411697652508756848
13862211 1 18338517551704609887
14068700 675 18341613772163905205
14251764 18 18333452053937092314
15183329 4 13768197294389436399
15188451 53 18410007754191272839
21033648 29 16916801642825824709
21130935 74 18341329982078853770
21267235 1 18333733541555890939
23389318 12 17603872234739871798
23522609 53 17970658232740571412
23559900 14 18409439294201531856
2838139 119 12895067406118339210
3004659 81 17240759618355529330
335507 130 18342173398081320820
3383291 50 18261393386105249779
3633792 109 17022897964853949983
5104073 3 17702675332410500595
59755656 520 14620789410215354852
9953998 17 16773799221147967343

> <PUBCHEM_SHAPE_MULTIPOLES>
518.18
24.03
2.79
1.18
32.36
0.94
-0.01
-16.72
3.69
-4.6
0.12
0.08
0.08
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.213

> <PUBCHEM_SHAPE_VOLUME>
300.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$