52107934
  -OEChem-04262400293D

 50 52  0     1  0  0  0  0  0999 V2000
    0.0989    1.3286   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -1.0417    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621   -0.5158   -0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    1.3130    1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -1.3115   -1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -2.3619    0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -1.6535    0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.8415   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -1.8080   -0.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1184   -1.5026   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.6643   -2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.1601    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.8549   -2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -3.0307   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.1670   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -2.5112    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -1.5241    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -2.1843    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -1.0226    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    2.4702   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.4592    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    3.6500   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    3.6277    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    4.8187   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    4.8076    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -0.4160    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    1.3870    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -0.9238   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.9723   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.0386   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.2957   -3.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253    1.1549   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.9342   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -3.1510   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -3.9506   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -0.6560   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.0544    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -3.0239    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -1.2830    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -2.4488    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    3.6756   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555    3.6937    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    5.7377   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    5.7183    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648   -0.9219    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.6451    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -0.5043    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.0639    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    1.6371    3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    0.3870    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52107934

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
108
64
98
26
33
29
60
126
92
99
59
104
100
95
121
123
73
31
76
118
88
45
50
82
43
35
111
58
120
79
5
37
132
119
48
18
39
109
122
102
65
101
34
116
27
112
127
70
96
72
85
2
15
53
114
54
12
36
93
8
66
78
128
6
130
40
105
63
11
90
19
30
97
25
113
46
80
57
75
56
13
125
69
129
51
71
21
23
81
94
7
3
14
24
106
42
103
52
110
44
9
87
4
83
32
28
62
91
74
47
131
61
117
17
16
84
86
49
22
89
38
68
115
10
67
20
77
55
41
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.15
11 0.26
12 0.23
13 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.05
6 -0.57
7 -0.73
8 0.01
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 10 12 15 16 17 18 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031B1A9E00000001

> <PUBCHEM_MMFF94_ENERGY>
68.7222

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.707

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17462279450048329307
11578080 2 14113354837930209859
12156800 1 17842312261171508632
12788726 201 18334864900640285094
133893 2 17693075771150173254
14787075 74 17909525295598450133
14955137 171 17981074064613037230
18785283 64 17978238480085879635
20600515 1 18114756996054196431
229495 10 17345183394362613247
23419403 2 18044076068125839671
23558518 356 17977381638278629454
23559900 14 17243578882914784939
23845131 108 17325207330060251269
3380486 145 18342165683244807047
35225 105 17620507634402399887
3797600 57 16688771478489602277
469060 322 18335994094744820082
5265222 85 10683123712161884217
7288768 16 17834662804548320020
81228 2 18045520620040870959
9981440 41 17553724454052917186

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
6.38
6.05
2.28
0.17
8.38
-0.05
-7.24
-3.39
-4.92
0.26
0.11
0.26
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.259

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$