50878551
  -OEChem-05042421053D

 42 43  0     0  0  0  0  0  0999 V2000
   -3.4801   -2.5760    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -0.0336   -0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    2.5877   -0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    0.6627   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.1950   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    0.4646    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082    0.4626   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    1.3597   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    2.4981   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -1.4775   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.2830    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -0.8814    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383    0.9783    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -1.2774    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -0.3601    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.9267   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    1.7184    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -2.8051   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.5929    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.4650    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.3471   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -0.2785   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.1929    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    1.4456    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    3.3706   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    3.4327   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -2.0335    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.7668   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.0124    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -0.2966    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.5513   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    1.6917    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -0.6832    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.5139   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.0611    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -3.0923   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -3.2487    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.6199    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934    2.3034    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -4.4526    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -3.1768    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -3.5690   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50878551

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
56
50
99
81
85
68
84
36
73
44
22
119
86
57
82
4
34
93
25
37
116
59
112
107
97
38
55
10
135
76
9
98
53
113
60
16
46
125
19
71
63
26
12
20
91
30
61
23
7
117
96
88
87
49
130
104
14
41
24
6
47
105
33
35
120
58
8
94
114
95
29
111
121
110
3
15
108
11
79
131
64
92
118
62
126
51
43
69
65
89
45
74
102
13
127
122
21
133
109
72
48
67
90
100
54
18
42
80
75
115
134
124
39
78
17
52
101
83
106
2
27
5
123
70
28
103
40
31
66
32
132
129
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.41
11 0.41
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.29
17 -0.29
18 -0.3
19 -0.3
2 -0.81
20 0.28
25 0.15
26 0.27
3 0.03
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.18
5 -0.18
6 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 cation
1 3 cation
1 3 donor
5 3 5 7 8 9 rings
6 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0308585700000001

> <PUBCHEM_MMFF94_ENERGY>
43.3377

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18263622045008956616
10366900 7 18200860889717529648
10369192 42 18198619038103617524
11045977 3 18341612564549991100
11370993 144 18201726123906421377
11405975 8 18271244919947135032
11552529 35 17774160252741887543
12553582 1 17749113287740293739
12633257 1 18057900051416919731
12892183 10 18058738029864741441
13402501 40 18196663899316167830
13533116 47 18273215283438873489
13544592 145 18338800000741812022
13583140 156 18131064969860353764
13757389 114 17044586103291744980
13911882 115 18339930423861309570
14081887 123 18335127734963325544
14289901 80 17846205687663837136
14866123 147 16038875375396295390
17349148 13 16009018493494052592
17804303 29 18337679598429979853
17913733 40 17774711083004046722
1813 80 17095526222833383797
18785283 64 18341604954759609544
20681651 13 16844997030698280479
20693207 138 18339648845609951884
21065198 57 18342175535978268144
21065199 12 18341891913428316864
21650355 55 18262231227024063325
22122407 14 16701750435771161089
221490 88 18341614785633625926
22943178 12 18411692158850238148
23557571 272 18261392295008547336
23559900 14 18408325458493554356
2838139 119 15840141075606671673
49207404 50 18271235123401292696
5104073 3 18413109437506104169
6049 1 18339075991552064836
621550 34 18198337545366015944
6442390 28 18054507187047843840
6823239 73 18410858742253393802
9709674 26 18411133640986366830

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
10.25
3.68
1.27
5.45
1.68
-0.18
2.84
-2.16
0.88
-0.43
1
-0.44
3.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.5

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$