54691677
  -OEChem-04162410153D

 37 40  0     0  0  0  0  0  0999 V2000
    2.4545   -0.7444    1.7690 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   -3.4200    0.4142 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.2468    1.8495 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    2.1168    2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    3.7936   -1.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.2279   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.5263   -1.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.8067    1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -0.9584   -0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -1.8427   -3.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    0.4658   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.7024    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.9027   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.6770    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    1.9969    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    3.0279    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    2.8260   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -3.5576    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.8214    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.0496   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -0.9460    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.8509    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    1.8790    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    0.3489   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.4219   -2.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    2.1541   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    1.4004   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.3335   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    4.0437    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -3.1658    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -4.6144    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.6054    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    2.4718    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.2334   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    2.9685   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.6291   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    3.0567    3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 25  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691677

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 -0.14
17 0.62
18 0.29
19 0.04
2 -0.29
20 0.23
21 0.44
22 0.57
23 -0.15
24 -0.15
25 0.54
26 -0.15
27 -0.15
28 0.37
29 0.15
3 -0.08
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 11 12 13 14 rings
5 3 9 19 20 21 rings
6 19 20 23 24 26 27 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
45

> <PUBCHEM_CONFORMER_ID>
0342875D00000003

> <PUBCHEM_MMFF94_ENERGY>
51.0414

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.889

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194107530512228712
10930396 42 18127113192992634562
10937287 8 18263080079463675139
12156800 1 14093699109294976514
12633257 1 17677871578575192744
13134695 92 17973439906141585298
13383661 66 15318564374290639261
13965767 371 17530955930088080230
14848178 96 18408885135713596117
150020 26 13480787081172519673
151778 21 18261402147568793049
15210252 30 17977412459227448916
15848702 68 18335699404011502750
16067690 210 14708348890098037965
19752476 56 18272929397367265321
20567600 299 17979905026170276161
21315764 21 18336271132836230585
21860390 5 18271241604143140702
23559900 14 18335702706529974105
238 59 17417541318589343766
25222932 49 13181007495117178917
44317340 157 18337946785105693893
474 4 18335977589233175427
495365 180 18336257968782105531
513532 50 17916576532318320966
5252454 2 18125180443499297155
550186 7 17328047849915932236
57359948 33 13901615295938367889
6201320 215 16898779883012741324
6201320 77 14782594563846782272
633830 44 18342185423435952265
7808743 9 17902241340154164984

> <PUBCHEM_SHAPE_MULTIPOLES>
529.66
10.23
4.59
2.31
17.11
0.13
-0.64
-7.59
-2.22
-4.93
0.04
-1.62
-0.18
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.601

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$