208928
  -OEChem-04232410203D

 48 50  0     0  0  0  0  0  0999 V2000
   -4.4080    2.0084   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629   -0.5958   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.9099    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -0.1505   -0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391   -0.0322    0.6769 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -0.5862   -0.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    1.1487    0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -1.1595    1.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733    0.8024   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.4957    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -1.5774   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -1.0074   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.6110    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.5320   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -0.3741    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.4749    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.1183    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    0.1473   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    0.9955   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    1.4087    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -0.2729   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    0.7241   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163   -0.3204   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010   -1.3097    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815    1.8428   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.0217    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    1.0349   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.1095   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -2.6292   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -0.5266   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -2.0636   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    1.6760    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    0.2415    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -2.1442    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -1.9802   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154    0.6927    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.8649    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.0315   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -1.5288   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.3921    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.1784    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.2094    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -0.8655   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -2.2125    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    0.9539   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098    1.5967   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.9729   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9690    2.7840   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208928

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
146
219
235
102
22
168
15
132
17
67
156
18
10
179
185
153
209
218
202
199
114
26
106
206
169
188
38
116
56
85
8
223
123
242
11
175
2
222
174
21
66
90
164
104
135
221
25
139
148
35
52
69
237
192
29
138
79
7
46
167
64
244
13
20
220
33
236
233
96
54
230
189
51
31
137
159
143
140
125
181
89
162
37
200
243
231
176
101
40
28
214
238
113
14
23
43
155
213
109
128
59
121
41
82
12
161
217
171
80
105
110
16
142
186
205
84
44
149
208
127
48
226
172
131
120
112
62
53
45
141
122
36
87
57
157
182
225
55
150
61
190
58
115
76
30
198
65
100
81
83
228
73
246
184
183
216
4
97
177
195
70
152
234
165
163
232
77
154
93
151
173
24
210
118
19
239
5
133
158
86
241
194
49
32
9
224
99
107
227
98
245
178
180
27
126
215
88
111
3
50
39
72
136
204
160
42
229
71
124
134
34
170
211
193
75
147
129
191
203
119
201
240
92
94
74
6
108
196
166
187
145
68
144
47
207
212
60
95
91
103
197
117
63
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.27
11 0.27
12 0.27
13 0.37
14 0.37
17 0.3
18 0.72
19 0.69
2 -0.57
20 0.16
21 0.16
22 -0.15
23 0.63
24 0.39
25 0.3
3 -0.81
4 -0.84
42 0.15
43 0.15
44 0.06
45 0.15
5 -0.3
6 -0.62
7 -0.62
8 -0.51
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 7 acceptor
1 8 acceptor
4 4 6 7 18 cation
6 3 4 10 11 13 14 rings
6 5 8 9 19 23 24 rings
6 6 7 18 20 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
0003302000000001

> <PUBCHEM_MMFF94_ENERGY>
56.9238

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18409165523884167954
10066227 49 15123244178427011148
10299344 5 13901910007281499724
10835480 77 18410009893412118317
11089746 13 16515408482129161669
11315181 36 18273497863066139825
11524674 6 11458429042109342273
11719270 70 18342737391222100290
12082328 90 17489874808736571489
12091667 2 17894635864043638547
125118 31 17967536787758530572
13673619 4 11095879358756885051
14123256 10 17632578253408933939
14170010 4 18131351934396008752
14251764 18 17022901254967528074
14251764 46 18408605872291387714
14617042 71 14418714618634862990
14729087 3 17967812734800691797
14933364 13 18413109458970396912
150020 25 18413387622575061541
15183329 4 18413109428990074368
15419008 47 18411132541528493609
15461852 350 18187369861092081959
15716309 27 12685091492839210250
1577012 14 17632022944366031907
15849732 13 18341896307432945108
18335252 114 17846495938060703824
18335252 98 18343305881693623119
19489759 90 17821731629035841139
20157964 124 17704078391806534854
20281389 69 18411138039570844200
21095086 128 15410897357569777615
21150785 3 16559031588744382014
21315759 40 14620801491842358658
21792961 116 18131357380345994098
220451 1 14117520913352550023
22224240 67 16660362606409753106
23035841 295 12535344597600094291
23081809 10 16773803541278451179
246663 6 12175622888551617607
335352 9 17917438632003597262
3545911 37 18131353015873237755
4073 2 17676776404964840627
4325135 7 17846499240521022999
4339292 15 16661218074481856931
5758199 1 16660362580133410824
5937810 71 18200032838121141257
636775 72 18186799141859918509
6691757 9 16660372480718902161

> <PUBCHEM_SHAPE_MULTIPOLES>
467.88
29.04
1.56
1.01
1.99
0.23
-0.02
6.57
-3.75
-0.8
-0.24
-0.47
0.08
2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.661

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$