69451740
  -OEChem-05042416553D

 45 46  0     1  0  0  0  0  0999 V2000
    2.5161   -2.7706    0.5198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    3.4504    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -3.3339    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -2.7458   -0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    4.8414   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -1.1861    0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    1.6282   -0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.7909   -1.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -3.5556    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.9275   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    1.4000   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    3.3824   -0.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8415    0.9693   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.5452   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    2.8463    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    0.8374    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977   -0.3698   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -1.1207    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    1.3047    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.6511    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    0.5598    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3358   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -2.7724   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -1.9694   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    3.3689   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    3.2911    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.0153   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.9562    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.0746   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.3505    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    1.4196   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.9120   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -0.8005    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    5.1452   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    5.2628   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.0118    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    1.2445   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    2.2312    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -1.2264    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.9185    2.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -2.9491    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.7141    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -3.3219   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -3.7095   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -2.2594   -2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  2  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69451740

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.58
12 0.33
14 0.36
15 0.57
16 0.12
17 0.31
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
3 -0.65
34 0.36
35 0.36
36 0.42
37 0.37
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.42
43 0.42
44 0.15
45 0.15
5 -0.99
6 -0.91
7 -0.55
8 -0.62
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
1 9 donor
6 16 17 18 19 20 21 rings
6 8 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0423BFDC00000001

> <PUBCHEM_MMFF94_ENERGY>
54.7985

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17689991658884192716
11014199 57 18339919329724037166
11578080 2 17913749872892278761
12156800 1 15805864182261106006
12539773 59 18060150850714332219
12553582 1 18408604755953130264
13583140 156 18260842535416617571
14251757 5 17259357570394484118
15403338 16 17896894153405247787
16719943 64 16390988489407721482
17138139 8 16833460078542079591
19930381 70 18262244429178486362
238 59 17901098938856071920
238918 7 15889943213614611778
35225 105 17249476288847982494
6287921 2 18272934959666736346
7097593 13 18342185491622912949
90316 7 18122356687687098987

> <PUBCHEM_SHAPE_MULTIPOLES>
455.25
7.37
5.73
1.6
0.37
0.64
0.03
-3.88
0.7
5.53
-0.01
-1.47
-0.48
-2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.526

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$