33672
  -OEChem-04162413593D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.2282   -0.3853    2.0018 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.2045   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    2.2061   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.1529   -1.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.5847   -1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    0.7766    0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    1.0949   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.5359   -0.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -1.3613    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.4681    0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5728    0.7556    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.7586   -0.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1916   -1.7531   -0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7704   -0.7378   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    2.1478    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.1943    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    0.9718   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -1.3099   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -0.8955    0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5273   -2.0231    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.4302   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.9825    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -2.0586   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -4.0181    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.0945   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -4.0741    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.9850    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    3.1514    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    1.9641   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    4.3585    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    3.1712   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.3684   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -2.3041    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    1.5131   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.7729   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    2.1294    3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.5618    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141    2.8511    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.7883    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411    0.0918    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    0.8601    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.1220    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -0.7154    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747    2.3654   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.9479    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120   -1.3172   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -4.7814    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -3.1404   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -4.8811    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1436    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    1.0324   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    5.2906    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    3.1789   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    5.3082   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33672

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
75
26
174
115
16
155
89
41
86
185
165
28
131
175
44
109
2
179
161
79
152
167
91
156
60
74
18
56
137
129
54
51
147
13
32
47
182
164
139
106
150
99
46
9
27
160
82
3
50
100
178
148
72
31
134
69
111
128
180
125
1
140
146
73
186
39
170
76
20
83
65
14
6
113
30
121
81
93
55
66
119
110
35
103
123
8
107
158
108
177
62
10
58
22
59
154
138
7
34
88
135
19
144
63
36
114
142
71
21
122
172
166
29
171
68
120
70
48
42
181
94
84
5
163
17
143
11
149
153
151
169
52
67
105
57
4
78
117
104
162
133
168
98
25
33
96
23
159
126
130
45
183
80
15
95
38
90
176
141
112
173
92
61
184
53
40
116
124
24
43
127
102
77
101
64
136
145
85
118
37
132
97
87
157
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.27
2 -0.57
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
4 -0.57
42 0.37
44 0.5
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.23
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 19 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
4 8 10 13 14 rings
6 20 22 23 24 25 26 rings
6 27 28 29 30 31 32 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000083880000000C

> <PUBCHEM_MMFF94_ENERGY>
95.538

> <PUBCHEM_FEATURE_SELFOVERLAP>
69.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18270969046299621800
11049842 53 16773247192600126158
11331351 85 17700413573158675098
12166972 35 17987226747156415355
13590594 115 18123192303702357496
13878862 14 18264184968654588253
14739800 52 17560219427750521344
14790565 3 18047756189658694540
14849402 71 18410018728207377642
14950920 106 18265072253595941819
15021287 119 18199463260394345727
15131766 46 18269263729249863053
15198563 99 17836943200824124598
15664445 248 18127706946055559006
15980000 95 18195530282359843814
17349148 13 17774439361518808843
17627616 140 18342461447445823272
19302320 297 17837793140091877345
20567600 9 18343024428049161744
21033648 144 18409168822788095887
21033648 29 17458347421122549621
22122407 14 18267315227225771401
23559900 14 18337102376327257299
244849 19 17895210899307219498
24771293 8 18201424884640487410
249057 25 17917703557922748439
283562 15 17618777398607316318
3411729 13 18410006663596776726
376196 1 17628638850077717516
38570 142 18270134525083487364
4058900 60 18263650731100729200
42626532 9 17096947766566438280
4516262 110 18338796835446308893
57724786 102 18341620286980232721
5895379 119 17202217204706331842
5912855 24 18198900495499649503
6086070 43 17975113367544685407
6697151 62 18044921386077437794
6703917 75 17901681684973351628
79837 15 17758399956649728146
9981440 41 18120931973857016338

> <PUBCHEM_SHAPE_MULTIPOLES>
617.22
15.3
5.56
1.72
13.87
1.22
-0.06
9.52
0.07
-14.05
-1.18
2.39
-0.06
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1323.142

> <PUBCHEM_SHAPE_VOLUME>
342.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$