154499121
  -OEChem-04242409523D

 38 38  0     0  0  0  0  0  0999 V2000
    0.9771    2.2958   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.8494    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -3.3153   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.8221    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.1364    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    3.1509    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3771    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    1.0517   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.7210    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -1.1599    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.3832   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.7029   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.1471    1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -1.8952   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.8696    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -2.6176   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -2.6048   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.3414   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -0.7693   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    3.5796   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023    3.7664    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    2.7382    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    4.1838    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.3640    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -0.8985   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.5665   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    1.0488   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2671    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    1.0862   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.9870    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    2.3136    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.1621   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.5748    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.9108   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -3.1857   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.2823    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -3.7583   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -1.7556   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  3  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154499121

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
23
78
103
91
108
176
9
140
104
168
112
221
100
106
64
120
60
199
46
116
12
27
17
29
121
70
79
86
207
72
31
183
36
73
57
198
171
49
189
19
202
35
85
74
24
71
51
21
95
84
7
45
160
25
172
20
22
220
201
130
65
230
76
11
15
127
166
141
216
62
75
37
42
67
53
2
61
132
8
89
139
87
28
90
223
161
117
208
13
145
225
14
58
125
44
33
206
203
143
165
158
52
191
39
5
180
41
122
26
107
66
105
217
155
128
224
83
115
188
43
213
215
99
110
6
56
32
97
98
135
48
177
170
147
163
175
212
151
94
214
144
4
10
227
38
68
164
77
146
123
138
92
218
173
34
192
150
200
133
113
134
119
54
124
50
63
185
3
126
194
209
219
101
228
154
40
129
109
148
157
69
182
131
210
111
169
181
193
55
59
96
156
142
204
167
18
159
152
80
162
197
102
174
190
205
184
211
81
231
16
137
149
118
136
88
179
178
153
186
229
187
195
47
82
226
114
196
222
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 0.57
12 0.2
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.2
19 -0.18
2 -0.53
3 -0.53
30 0.37
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
38 0.18
4 -0.73
6 0.06
7 0.14
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 3 donor
1 4 donor
5 5 6 9 12 18 hydrophobe
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0935783100000001

> <PUBCHEM_MMFF94_ENERGY>
25.3852

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17830742319545502044
10498660 4 18123182412556282903
11578080 2 17056391451452513144
12038231 1 18051975823027121957
12054548 360 16971403136726111742
12553582 1 16970267336782469172
12596599 1 17769942276950248033
13122387 1 18194964037470122437
14178342 30 17691112743958857504
1420 336 17833826453834873121
14931854 50 18337668723794547405
17492 54 18260552229233051869
20905425 154 18267863878510195517
21197605 99 17976833309148563051
238 59 18337100280857515509
3014063 31 17619059981822213543
3524813 1 18113889485953676615
6287921 2 18129393600690882347
6443956 14 18338797789245838901
7832392 63 18196084671562638638

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
5.56
4.65
1.16
4.46
0.51
-0.15
0.01
0.75
0.27
0.28
-0.27
-0.44
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.813

> <PUBCHEM_SHAPE_VOLUME>
213.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
