22951
  -OEChem-04192421493D

 47 48  0     1  0  0  0  0  0999 V2000
    1.8384   -2.2557   -0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.2804   -1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.8314   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.0078   -1.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.7697    0.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3867   -3.0650    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.6050   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444    0.4689   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -4.0306    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.9046   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    1.3136   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    2.3071    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.9972   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171    0.5959    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    2.4448    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    1.5894    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.0091   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.7340    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123    3.2214    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.2918   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.5487    1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    1.5616    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    3.5682   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -2.0427    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -3.7993   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -3.4828    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -0.7699   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.2824   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -3.8133    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -4.4705    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -4.7792    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.2105   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -0.0671    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.2130    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    1.6959    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.2024   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.5129    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    3.6081    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    4.0851    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.6873    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.9486   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -3.9224   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.7574    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    2.5343    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    3.5469   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    3.9902   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    4.2314   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22951

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.44
11 -0.15
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 0.28
3 -0.7
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.85
41 0.4
42 0.4
43 0.15
44 0.15
5 0.28
6 0.25
7 0.2
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
3 3 4 10 cation
6 13 17 18 20 21 22 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000059A700000001

> <PUBCHEM_MMFF94_ENERGY>
75.4496

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18195800770040065314
11244481 83 14418720076203400134
12156800 1 15530899297739170217
12539773 59 18057015043636097151
12553582 1 18200879598943483837
12788726 201 17980491379321118797
13122387 1 17332527869539668913
13140716 1 18409447015950810818
13402501 40 16539042797721420381
13965767 371 17549252636671308368
14123250 116 18193850463724131277
14178342 30 18340476816325239184
14787075 74 17903347449052681255
14931854 50 17905605854045448724
15003188 8 17904180552126935896
19026451 147 17052985168730269031
20510252 161 17829047959100038814
20715895 44 18045472310754796989
22749437 52 18338784676250949308
23557571 272 17917147320380939422
23558518 356 18411422834056679870
474 4 18334575732854933683
5048184 11 18412550889936923645
5312544 6 18409738344115358757
539174 4 18265326210026141743
6287921 2 18127138463608558319
7097593 13 18194961846604213198

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
7.02
5.11
1.54
1.92
1.8
-0.07
-2.95
1.14
-1.53
0.25
-0.04
-0.36
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.908

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$