23725625
  -OEChem-06192423203D

 55 59  0     0  0  0  0  0  0999 V2000
    1.8506   -3.9592   -1.6638 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    2.4450    1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -3.4457    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    3.4580   -1.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    1.1460    0.7939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -1.4637    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.2059   -0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.4708   -1.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    3.2560   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.0127   -1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    4.0913   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    2.2485    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.9496    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.1224    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.4536   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -1.2770    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.5706    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -2.7146    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.1496    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -2.2846   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -3.4138   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -1.6795    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -2.9843   -1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -3.5490   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -0.2799   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.4776    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    1.7771   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.0537    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    2.3156   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612    2.5558    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    0.7227    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182    2.0240    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    3.7607   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    2.1270   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    3.3153   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    5.1196   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    3.9343   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.6920   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.0911    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.2336    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.2867    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.6065   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -0.5724   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.4193    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -2.0306    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.6021    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -1.6806    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -2.2888    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -3.0948   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -4.0929   -2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -1.0622    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5871    3.5715   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.7845   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    0.3114    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2732    2.6238    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4 29  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23725625

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
197
137
287
210
114
267
161
255
163
82
265
223
162
237
257
174
22
275
123
149
11
110
46
231
181
259
260
166
171
212
178
248
272
66
68
50
198
252
185
250
189
133
262
98
273
243
154
130
246
113
89
284
233
208
150
91
118
7
80
202
241
214
145
276
266
73
142
251
286
97
126
228
229
204
186
102
258
51
45
44
129
280
53
254
168
203
135
105
211
132
217
152
134
146
42
39
117
56
238
38
111
244
139
112
71
193
67
191
27
281
52
216
86
100
99
222
128
183
230
74
87
138
61
108
140
116
195
31
256
277
65
209
169
261
279
93
10
43
40
182
159
19
143
263
221
70
247
48
172
271
170
164
235
180
95
156
83
41
141
236
153
213
242
57
151
49
206
285
269
283
201
120
274
199
240
79
245
218
9
47
8
200
78
190
55
17
278
215
125
69
227
76
192
21
167
175
92
165
16
59
234
58
124
96
176
253
144
103
88
20
232
75
187
115
94
268
12
109
157
160
72
23
219
177
106
264
3
148
6
155
90
249
184
226
85
119
36
28
1
224
179
35
220
270
194
26
205
37
60
107
24
196
147
131
104
64
188
34
81
33
158
4
101
84
122
121
18
54
62
32
207
15
5
127
225
14
25
239
77
136
173
29
63
13
282
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.2
11 -0.2
12 0.63
13 0.3
14 0.3
15 0.3
16 0.3
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.14
21 0.19
22 0.2
23 -0.15
24 -0.15
25 0.3
26 0.09
27 0.09
28 -0.15
29 0.54
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.1
34 0.1
35 0.1
36 0.1
37 0.1
4 -0.57
46 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.37
54 0.15
55 0.15
6 -0.66
7 -0.51
8 -0.37
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
1 8 donor
6 18 19 20 21 23 24 rings
6 26 27 28 30 31 32 rings
6 5 6 13 14 15 16 rings
6 7 8 25 26 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
016A063900000002

> <PUBCHEM_MMFF94_ENERGY>
93.4487

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 130 10710986728790257867
100830 2 18190465046391055884
10670039 82 18049159166780105644
10871710 139 18122620823469678223
10917259 128 17761205923747843352
10937287 8 18342457075311260862
11720765 8 17702399364488822590
12422481 6 18261108530956699139
12655387 17 15068899695496804685
12788726 201 17905600361267521062
12925494 130 17831011326628486161
13398642 44 18260274078661540860
13583140 156 17607512537119384731
13944108 23 18124888858423382832
14114211 80 18201453509610701033
14251764 75 18340492247921597073
14294032 229 17985555678571844643
14849402 71 18261393291810751546
14950920 106 17313087675327190458
15163728 17 18201443626901924830
151778 21 18412822465077047905
15297060 5 18201723994198994952
15320291 9 17977656511727965344
15392192 104 18339377331327409617
15448158 71 18410001131325608040
15968369 153 17405428183563896554
18393751 57 18333736823586437731
20764821 26 18197754782354379848
21120745 212 17837487823550998815
21302155 148 18337112379295318968
21365058 113 17553785961789089895
21458453 9 17895777169723937097
21987483 16 18114186333463093195
245318 6 18335712645095366429
3178227 256 18336264532056656082
3388396 114 16540732747331066404
3411729 13 18409737231607877641
345986 75 13190633689506801335
4066623 53 17483416136108011534
4756261 7 17828217806889031163
50677037 204 17397823961495384028
5081480 168 17342670958779716646
5219985 13 18340772649382966502
5252454 2 18342169016043911328
53794403 172 18340211790988954431
57724786 102 18408319999785202170
5776283 40 18194992736932179806
6034566 193 18342464785104065827
6058803 2 18195785553283243666
6201320 77 12821886270522156189
6608658 132 17907852152154006326
7288768 16 17677894719858873730
7808743 9 18267583688013309114
9849439 229 18409734001222803991
9982175 49 17172371236734122972
9982175 69 17320952284269699076

> <PUBCHEM_SHAPE_MULTIPOLES>
613.74
14.66
5.95
1.7
3.96
1.13
-0.12
-19.52
5.03
-4.53
-2.58
-0.57
0.29
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.386

> <PUBCHEM_SHAPE_VOLUME>
332.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
