69434366
  -OEChem-05122413153D

 33 34  0     0  0  0  0  0  0999 V2000
    1.1263    2.1205    1.0056 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.7257   -0.2569 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.9750   -0.6878 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.6424    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809   -3.2646   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9263    1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.7174   -0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -0.1409    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.9440    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -1.6541    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    0.3662   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334   -0.6376   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.2480    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.8150   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    1.6574   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951    0.0377    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    1.9627    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.1003   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    1.2886   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.6202   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    1.0003    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217    2.2917    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.6332   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -1.8174    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -0.5135   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.8975   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    1.9315   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.9623    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    3.0452    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -0.6247   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9629    3.6257   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.7440    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867    3.0410    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  3  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69434366

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.17
11 0.03
12 -0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.42
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.79
8 0.09
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 11 15 16 20 21 22 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04237BFE00000001

> <PUBCHEM_MMFF94_ENERGY>
52.165

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 9151164338142074344
10681291 71 18411139121581031121
11014199 57 17615691069045441398
12107183 9 18262224522791221874
12363563 72 9583231790563307325
12769317 202 18268984294081229225
12788726 201 18120638391442110699
13402501 40 18410013213237553005
13944108 23 17836083369018749433
14251757 5 18341899644469975128
14251764 38 17836353114661152456
14251764 75 18410864226537098281
14341114 328 15864365639631194045
1454969 45 18412822522024731951
14790565 3 18411423868985867401
151778 21 18337665304931903155
17834072 32 18410573980925088253
18785283 64 18118962499139339659
21033648 29 18412257363329479745
21756936 100 18261390100264636130
21864079 5 18337660945677117949
221357 26 18200027494394964223
22182937 141 18339363079860938883
23402655 69 18411419557571243140
23558518 356 17755578596584931608
23559900 14 17759799244357691603
2637199 183 18410292484568642595
350125 39 18340770446528941387
474 4 18269270175968685731
5048184 11 18412818076015908773
5252454 2 18336816541979411213
5283173 99 18196369441407513280
59755656 520 17167863088930615882
7399639 24 17051036898666013578
7808743 9 18336545005477772249

> <PUBCHEM_SHAPE_MULTIPOLES>
428.61
11.79
3.66
1.06
0.08
2.27
0.1
-10.52
-1.42
1.08
-0.34
0.05
0.24
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.096

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$