3360
  -OEChem-05221308353D

 46 48  0     1  0  0  0  0  0999 V2000
    6.6609   -1.9966   -0.3864 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.1641   -0.3049 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.0234    1.4691 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2122    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -0.5725    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -3.0226   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.6863    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    0.6361   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.8953    0.9465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.2645   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    0.6995    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -0.1261    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -1.0840   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.6273   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.3433   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    1.3730   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.7531    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -2.1566   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.2868   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973   -1.6199   -0.0905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6789   -1.4694    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969   -0.9866    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.8903   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.8045    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    2.3710   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.0694    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    3.8884   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121   -2.9501    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.6287   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.3105   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.4753   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    2.5086    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -2.9009   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -3.1178   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -1.4966   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -1.4960    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -2.2781    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    3.1173   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    2.6012    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    2.2069   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680   -3.0373    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -3.7910   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    4.8661   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    4.4067   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8951   -0.6530    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052   -3.8802    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 28  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 29  1  0  0  0  0
 25 40  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3360

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
43
96
138
64
18
113
72
33
58
135
150
35
146
130
48
97
122
109
52
128
61
50
9
70
88
116
104
73
21
118
98
83
125
66
42
147
20
79
108
89
123
53
149
106
120
75
134
117
121
86
142
141
92
34
60
124
56
87
101
16
112
102
148
105
81
107
28
26
38
54
84
41
57
126
68
110
67
29
80
30
93
25
145
95
129
140
85
13
139
27
45
131
59
39
127
23
82
103
76
2
78
12
114
137
119
6
100
133
4
22
17
51
71
91
136
3
77
24
152
46
132
115
36
144
10
143
8
62
40
7
99
90
19
63
31
94
5
65
55
44
14
47
11
151
153
15
69
49
37
32
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.34
11 0.1
12 0.31
13 -0.14
14 0.1
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.28
21 0.28
22 1.16
23 -0.15
24 0.16
25 -0.15
26 0.63
27 -0.15
28 0.28
29 -0.15
3 -0.34
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
43 0.15
44 0.15
45 0.4
46 0.4
5 -0.68
6 -0.68
7 -0.57
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 8 donor
1 9 acceptor
6 10 12 13 15 18 19 rings
6 14 16 23 25 27 29 rings
6 9 10 11 12 17 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00000D2000000001

> <PUBCHEM_MMFF94_ENERGY>
96.1563

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18335985359177329269
11796584 16 17975411318269352250
11828532 37 17823987946971402539
12166972 35 17386006204181177943
12236239 1 15937267573101230660
12623949 98 17988657310605225911
13402501 40 18413672391865599602
13540713 4 18339906173880695441
13631057 29 18335702715209605664
13782708 43 18341894069554633946
14068700 675 18114183047021359189
14347332 77 18334292046154844425
15183329 4 14345785059719418815
15361156 5 18261970586770272665
18608769 82 18410575042061896929
21049683 271 18341899640766189448
21585482 310 18188781677267634483
22149856 69 17988656163896332962
23522609 53 18122661367861277745
23559900 14 18338789018469037093
3004659 81 17749105642935792815
3103668 31 18041269982331695077
4073 2 18268147565368793668
46194498 28 18413389847874620404
484989 97 18128825153865657638
5104073 3 18201151032317636552
5718773 13 18410008831975506339
7399639 24 18271230724890934888

> <PUBCHEM_SHAPE_MULTIPOLES>
541.55
17.43
4.09
1.09
10.38
2.1
-0.04
-18.96
-1.85
5.74
1.25
-0.89
0.07
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.303

> <PUBCHEM_SHAPE_VOLUME>
293.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$