54693343
  -OEChem-04242422003D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.3240    0.7166    2.0141 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    3.3781    1.1466 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -2.0244    2.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.3246   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    2.4985   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.4400   -1.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.6392    0.8957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    2.9518   -2.5698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.2491   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.3061    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.5163   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.8932    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -1.5677    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.3838    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -2.2398    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.6808   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    2.7542    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.6715    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.9604    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.0904   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.6659   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -2.0142    1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.0849   -2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -2.3726   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    2.3092   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -0.0162   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -3.2099    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    3.6043    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    2.1747    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    0.3644    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    0.8769   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -3.6745    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -1.4042    2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.8608    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -3.0632    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.8581   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.1468   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -2.8934    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693343

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 0.02
12 0.1
13 0.12
14 0.12
15 -0.14
16 0.62
17 0.29
18 -0.14
19 0.57
2 -0.29
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 -0.15
25 0.54
26 0.37
27 0.15
3 -0.53
30 0.37
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
4 -0.57
5 -0.57
6 -0.49
7 -0.55
8 -0.56
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 9 10 11 12 rings
6 14 18 20 21 23 24 rings
6 6 9 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
27

> <PUBCHEM_CONFORMER_ID>
03428DDF00000003

> <PUBCHEM_MMFF94_ENERGY>
57.8976

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 12694303012267815826
12363563 72 18272363144689630978
12553582 1 18340498767834764498
12596599 1 17489319584865326383
13947920 24 16737526435531699006
150020 26 13684371623125866285
15635459 17 18121771987739599267
15664445 248 17751641180942449541
17809404 112 18056455297849837242
18981168 100 11170205211271004712
20775530 9 18412268345597479710
21285901 2 17973412650774263421
21315764 21 16227718923537841859
21731516 1 18272660025750852008
23728640 28 17695918721830885320
238 59 18191864741708722106
35225 105 18051714147612249503
70251023 43 18342177777867281391

> <PUBCHEM_SHAPE_MULTIPOLES>
489.64
7.54
4.23
2.42
3.6
1.72
-0.23
-7.39
-2.5
-0.74
0.01
-0.75
-0.07
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.419

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$