54737176
  -OEChem-05052408333D

 46 48  0     0  0  0  0  0  0999 V2000
   -2.1383    0.4844    1.9133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    3.3216    0.9557 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.4853    2.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -0.8506    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -3.4294   -2.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    2.3110   -2.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -1.8042   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    3.1649   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389   -1.2514   -1.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    1.4683    1.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    1.9004   -2.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.3500   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.7957    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    1.0436   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.6248    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.1525    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -2.5979   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -3.0301    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    1.7780   -1.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    3.2547    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    0.6287    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    2.6324    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.5141    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.9538   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.3314    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -1.0061   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    0.1366   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.6918    2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630   -1.4129   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.9041   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -4.0825    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    4.2746    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.7183    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    1.1630    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    1.8168   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -2.2222    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.4463   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494   -3.4418    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.4876   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.4127   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -1.6180    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -2.7302    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.3893    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -2.1596   -2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -0.4488   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -1.4239   -3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 34  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 37  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737176

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.55
11 -0.8
12 0.06
13 -0.01
14 -0.09
15 0.1
16 0.12
17 0.62
18 -0.14
19 0.72
2 -0.29
20 0.29
21 0.12
22 0.57
23 0.08
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 0.28
29 0.28
3 -0.53
30 0.37
31 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.45
39 0.37
4 -0.36
40 0.37
5 -0.57
6 -0.57
7 -0.36
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 21 23 24 25 26 27 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
54

> <PUBCHEM_CONFORMER_ID>
0343391800000002

> <PUBCHEM_MMFF94_ENERGY>
96.835

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.969

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17552379681942770277
10928967 22 18271537476119779022
12539773 59 18188506674173025149
12633257 1 17201950165194213631
13947920 24 16373845393843739078
14114206 34 18187083949049930358
14251757 5 18197794201906769120
14279260 333 17970648294365713162
15664445 248 17464518077740883397
17809404 112 18128508575329341554
19315092 285 14690844784693866532
20775530 9 18337394958057331014
21285901 2 17469282248828253821
21315764 21 16083585073939789731
22393880 68 18040437672870619564
22907989 373 17385439938481809711
238 59 17829032552925091754
35225 105 18264205816441426439
484985 159 18129671794049043103
58260988 647 17917135209374785063
70251023 43 18197213857161991971

> <PUBCHEM_SHAPE_MULTIPOLES>
554.35
8.69
4.33
2.82
11.61
0.6
-0.19
-6.41
-4.67
-3.99
-0.11
-0.17
-0.63
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.513

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$