54704266
  -OEChem-04192400563D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.7776   -0.2761    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.4769    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.1603    0.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.2126   -1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    1.5534    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.1516    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.5151   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.8275    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -0.0468   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -0.2828    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552   -1.1298    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.3600    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.2855    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -0.2375    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -0.0539   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.8097   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.8343   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -0.1061    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    2.9453   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8629    0.0297   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467   -0.2034   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -1.5249   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2921   -0.7377   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    0.9706   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991   -1.3040    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360    0.3819    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.3722    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.3243    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7526   -1.2605    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7400    0.4402    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.9755   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -0.7495   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.8301   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521   -2.8820   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    3.0891   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    3.1935    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    3.6339    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8409    1.0568   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -0.6521   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8047   -0.1138   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    0.0436   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -2.3181   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -2.6039    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704266

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
25
106
148
26
124
192
132
135
76
179
16
113
65
168
130
55
117
73
89
158
209
126
191
208
104
118
206
48
92
120
194
91
145
166
202
137
105
43
45
95
163
184
67
72
80
112
204
174
38
84
156
180
119
146
122
127
109
169
10
64
172
175
36
8
70
203
123
11
39
198
167
183
46
177
13
56
74
170
160
75
96
62
12
141
185
199
81
121
173
155
103
37
188
101
97
52
28
205
57
171
20
150
32
87
83
142
19
162
93
159
186
134
189
165
33
71
207
60
17
47
161
187
129
128
69
51
59
195
176
125
27
9
58
136
53
114
152
61
182
23
178
139
49
42
100
2
115
200
201
63
102
110
151
85
154
181
68
190
34
99
6
3
140
131
54
4
196
157
18
41
31
40
5
153
30
50
149
79
86
90
197
66
111
88
29
133
94
98
44
107
108
15
21
24
138
14
144
164
147
22
7
77
143
193
35
78
82

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
11 0.05
12 0.2
13 0.62
15 0.28
16 -0.15
17 -0.15
18 0.66
19 0.3
2 -0.53
21 -0.15
22 -0.15
3 -0.57
33 0.15
34 0.15
4 -0.57
41 0.15
42 0.15
43 0.45
5 -0.48
6 -0.12
7 0.12
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 7 8 11 13 rings
6 7 8 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342B88A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3987

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202846552874261119
10411042 1 18122062010471972658
10693767 8 18272088236934928270
11471102 20 18408889542534249056
12166972 35 17418372506889076081
12236239 1 17704078382161403049
12730499 353 18040718065125389595
13836976 161 18273498983050648134
14170010 4 18410854378060452760
14251764 18 17917715699647698673
14294032 229 16485311452212287873
14933364 13 18334575738315816157
15183329 4 18341613699070119265
15475509 35 14117250395433537196
16945 1 18339098076822124240
20612939 158 18410862087352753753
21267235 1 18271813392959505839
221357 26 18408602548234938821
22224240 67 9295280621513757268
23424782 7 18041284374455561755
23559900 14 18335699498880487785
255183 451 17984146954942389206
2748010 2 17835258005938499424
29717793 49 17918279757401982477
3004659 81 18201717358057498539
335352 9 18409737262115916254
3545911 37 18114180852709535403
4073 2 17968381264112102179
46194498 28 18113900467889906997
465052 167 17988927790534158687
59755656 215 18113617868101152027

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
18.71
2
0.93
47.09
0.81
-0.01
-2.74
6.41
-3.59
-0.18
0.13
-0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.758

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$