5229910
  -OEChem-04242402023D

 38 40  0     1  0  0  0  0  0999 V2000
    3.3225    2.0921   -0.3580 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.2357   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -3.6403    0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    0.6481   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.7239    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    2.5879    0.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.0543   -1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.0763   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -2.8747    1.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -0.3092   -1.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.6444    0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570    2.3453    1.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    2.2538    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -2.7427    0.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1018   -2.4644    0.6104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9626   -1.5808   -0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3471   -1.9497   -0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4462   -0.3183    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.0763    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.2644   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    0.5354   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    1.7163    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.7786    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -3.6841   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -1.7365    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -1.8966   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -2.7767   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.5348    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    0.0881    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -3.0753    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -3.6684    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477   -3.4038    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -2.1110   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    2.3080    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503    1.7862   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    3.1129    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    2.4505    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    3.4948    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5229910

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.27
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.36
31 0.36
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 11 12 23 cation
3 8 10 20 cation
3 8 11 19 cation
4 1 5 6 7 anion
5 2 14 15 16 17 rings
5 8 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004FCD5600000003

> <PUBCHEM_MMFF94_ENERGY>
12.5956

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.914

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18271540765852808622
11578080 2 17969482841666438877
11582403 64 15217184346663770911
11640471 11 18412550894221023436
12403259 327 14345787275267877279
12788726 201 17540823123861794658
13140716 1 18338797797629428067
13583140 156 17827090502585969729
13965767 371 16184676131423046195
14787075 74 18121776394672009311
14790565 3 17773608109696700065
17980427 23 17842246234765646726
1813 80 16961838515331718494
19765921 60 18413108363980635275
20510252 161 17685500140804705494
20715895 44 17548971166507412521
21524375 3 18339357578134270982
2255824 54 18265338296074869834
22907989 373 17687480365198374044
23419403 2 13267459078999356407
23558518 356 18339367460627334454
23559900 14 17487056661333953207
392239 28 18264498454186307011
394222 165 18335132085754835315
4340502 62 18114192913067432219
474 4 18335984181490879952
5048184 11 18412269445030343324
526903 126 18272373117450724617
5939293 188 17765440842107817856
6034566 193 17897745376831441661
84936 182 18412822473735398192
90316 7 17256800097140631211
9981440 41 18269829973321543434

> <PUBCHEM_SHAPE_MULTIPOLES>
412.08
6.93
4.22
1.31
0.28
0.71
-0.02
-6.33
-0.79
-2.45
0.93
-0.07
0.11
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.006

> <PUBCHEM_SHAPE_VOLUME>
233.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$