192796
  -OEChem-09042103203D

 51 51  0     0  0  0  0  0  0999 V2000
   -9.5344    0.8158    0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5334   -1.1554   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -0.3162    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    1.0454   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -1.2205   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.9923   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113    1.7179   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.5441    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928    0.8127   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -0.1416    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.7933   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    0.1323    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -0.5796   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    0.3337    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.3369   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    0.5848    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -0.1333   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502    0.7480    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4535    0.0224   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -0.1473    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    0.9252   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.7311   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702   -2.1609    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -1.4821   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -1.2418   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.9436    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.6553   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423    1.9796    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635   -0.4135    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -1.1911   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.6684   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1271    1.2981   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.7848   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    0.1486    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.6970    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -1.1193   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.0239   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    0.4719    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.4827    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -0.9006   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.6694    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.2324   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -1.2267    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -0.6869   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.4758   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    0.9252    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570   -0.4647   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -1.0402    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1291    1.6226   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296    1.0885    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3757    0.3329   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192796

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
3
40
12
68
106
27
22
53
104
61
62
51
21
55
8
99
35
34
114
5
32
9
100
38
48
58
108
94
84
65
10
26
24
43
4
15
86
42
29
2
11
82
33
54
41
73
31
111
49
28
6
17
71
36
16
75
60
85
20
90
30
110
13
39
46
76
50
67
25
44
64
23
37
7
96
95
112
72
57
79
109
18
78
45
81
56
52
63
14
70
97
69
89
88
77
92
19
113
80
74
66
103
83
59
101
107
98
47
105
91
87
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
18 0.06
19 0.66
2 -0.57
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 19 anion
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F11C00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4091

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18273494572245666495
11315181 36 18272091596458176889
11638347 137 16298381345384628144
14123256 10 17346880043967154665
14251764 18 18131353003462894737
14251764 46 17385443215425350875
14344974 52 17418088880270821544
14428016 248 18131638885303281489
15510794 2 17967256398991782075
155225 1 18335422409720105060
15840311 113 18335142025200773412
16120349 18 18335137622447721020
20281389 69 18187363221093604980
21150785 3 17918275354865201673
21315763 28 18410292480305414616
21362267 313 18190736440630266347
22224240 67 17603585231370377667
232437 2 18409730651148715890
23521765 1 18342175557584908507
246663 6 13758075199218843113
249057 3 15697711584430753057
33684 2 18411699872722148074
395649 100 18261391209231998227
4325135 7 18272089396295711060
59682541 35 17821732749605599977
67123 10 18410855468723371143
8209 1 18413388731029824307

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
34.85
1.21
0.65
39.45
0.16
0
4.61
1.07
-1.65
0.05
-0.16
0
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.407

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$