46903543
  -OEChem-04162407523D

 68 71  0     1  0  0  0  0  0999 V2000
   -3.3918    0.9569   -0.8974 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    1.8067   -0.4325 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.1960    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.8063   -2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    1.7822   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730   -1.1022    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.6258   -0.1974 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3233   -2.4908    1.5576 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9502   -5.2888   -1.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -2.0924    0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4347   -0.9615    0.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3756   -1.6172   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -1.2328   -0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4902   -1.3610    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -2.7207    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.6830   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.2625    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -0.3514    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -1.3645   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.7767   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -2.0582    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.9684    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -3.1700    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    3.0576   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.4573   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -3.1893   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    3.7729   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.5603   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -3.8669   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.1110   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    5.1298    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -4.6070   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -4.9000   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    3.8059    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    5.8247    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    5.1629    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.8965   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -0.7239   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -2.4941   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -1.1753   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.2310    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.5849    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.5069    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -3.4617    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -3.2571    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -1.9707    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    0.4913    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949   -0.0003    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -1.8257   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -1.9988   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.4075   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    3.1232   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -1.2837   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.5944    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    1.6607    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -4.0492    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.5085    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -3.5406    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    4.3018   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1775   -0.5175    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -3.0554    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -3.6007   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    5.6641    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -4.9352   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -5.4577   -2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.2903   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    6.8809    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.7038    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 32  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  2  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  2  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903543

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
125
67
39
114
145
28
31
45
56
104
46
142
5
33
90
140
81
78
123
7
147
74
26
61
64
117
20
12
3
134
17
128
139
18
85
107
22
59
88
91
32
15
97
137
82
55
115
124
73
129
21
11
35
25
44
75
71
9
86
109
79
24
6
96
13
126
69
131
4
23
83
121
108
10
100
101
30
141
144
118
92
66
84
80
72
48
143
106
112
146
77
43
36
53
60
120
127
8
122
29
70
98
76
116
110
47
51
99
65
57
58
63
54
135
38
138
93
49
103
105
50
113
34
41
14
19
133
37
94
89
136
52
111
119
42
62
102
27
95
130
40
132
1
87
68
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.45
11 0.28
12 0.36
13 0.36
14 0.27
16 -0.01
17 0.08
18 0.28
2 -0.19
20 -0.15
21 0.41
22 -0.15
23 0.27
25 -0.15
26 -0.14
28 -0.15
29 -0.15
3 -0.36
30 0.19
31 -0.15
32 0.16
33 0.16
34 -0.15
35 -0.15
36 -0.15
4 -0.65
5 -0.65
52 0.15
55 0.15
59 0.15
6 -0.68
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.85
8 -0.81
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 8 cation
1 9 acceptor
6 16 17 20 22 24 25 rings
6 27 30 31 34 35 36 rings
6 9 26 28 29 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
02CBB0F700000002

> <PUBCHEM_MMFF94_ENERGY>
120.0008

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
11297010 23 18193535965313607733
11434127 23 17260458181507274358
11477941 20 18054505808258198278
11488393 25 18409441501286662161
11513181 2 18338220657620986983
11524674 6 17904754832045906449
12788726 201 17613157369085029539
14363568 33 18410017628315999979
14444916 359 18122076561050915004
14659021 117 17618778060400837094
14674994 50 17187295002388249096
14955137 171 18194136114089191617
15198563 99 17836369246135491852
15297060 5 16037177725469308250
15400415 2 17980480384316714965
15664445 248 18410288086686129818
15876981 60 17830186705538758350
15968369 26 18335685140821304340
16991981 162 17402057691209798350
20028762 73 17830739021400846371
21033650 10 17470464928161642562
21133410 171 15748611573322564048
21133665 82 18045497784744477232
25019877 29 17831862717693924773
255183 313 16898795262862308914
3610482 184 16822247813873189862
38695281 34 17979637062886378634
4017518 198 18051132790015053996
4516262 110 18266737082047334385
50150288 127 16318734301699249166
5080951 261 16890287182094989672
5265222 85 17828777470618361156
613672 6 17978484470084553364
6700243 42 17696756558471660998

> <PUBCHEM_SHAPE_MULTIPOLES>
699.02
10.32
9.81
1.76
9.95
8.97
0.3
-6.61
0.04
-19.03
-2.95
0.7
1.78
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1482.623

> <PUBCHEM_SHAPE_VOLUME>
393.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$