54693353
  -OEChem-04192414513D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.5153    0.6813   -2.0178 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    3.4359   -1.0883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -2.1799   -2.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.7999    1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    2.8077    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.7647    1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.0290   -0.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.7377    2.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    0.0314    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.4713   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.3644    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.8429   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -1.7833   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.5590   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -2.0613    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    3.0365   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.0628   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -2.1169   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.2925   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -1.1652   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.3391    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.8405    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.6124    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    2.1230    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -3.4296   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.3783    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -3.5725   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.4763   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    3.9682   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.3828   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.7445   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    1.2650    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.5741    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.3985    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752   -4.1412   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -3.3232   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -3.8480   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -3.0944   -2.6988 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 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 24  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 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693353

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 0.02
12 0.1
13 0.12
14 -0.14
15 0.62
16 0.29
17 0.12
18 -0.14
19 0.57
2 -0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.54
25 0.14
26 0.37
27 0.15
3 -0.53
30 0.15
31 0.37
32 0.15
33 0.15
34 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 17 18 20 21 22 23 rings
6 6 9 10 13 14 15 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>
03428DE900000001

> <PUBCHEM_MMFF94_ENERGY>
56.1495

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 9941227305354728394
107951 10 16159915228323942965
11370993 144 17414707675703947210
11552529 35 17916850353842132054
11578080 2 17984121937211485433
11640471 11 9150907022293366213
12156800 1 12741188395663007342
12363563 72 18113888373520411574
12422481 6 18197240095744353761
12553582 1 18336548325788315750
12596599 1 18334859364274551042
13583140 156 16127220357383114026
14251757 17 17387670916330700915
14251757 5 17976830779159293254
14468879 13 12607415394452516495
14848160 33 17970900283309819687
15475509 35 17472433513742539163
17138139 8 15968490846686136487
17974551 9 17487897800730200408
20775530 9 18334860562370161106
21315759 227 17895188965162848850
23598288 3 18059023885929854253
23728640 28 17827908534198652212
2818148 4 18118153349064915812
3027735 51 17616232707492706589
345986 75 18127989683435292611
392239 28 17556564775923429384
5283178 26 17695078699289314412

> <PUBCHEM_SHAPE_MULTIPOLES>
489.64
8.01
4.62
2.24
7.87
0.71
0.41
-7.93
2.05
-1.42
-0.48
-1.41
0.15
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.539

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$