4366
  -OEChem-04232415393D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3073   -0.6201    1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.4557   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -0.4140   -0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.8956   -1.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -1.4187   -0.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.5824    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    1.1931    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.1929   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.8525   -0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9050    0.5454    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.5240    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.3622   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    0.5328    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    2.1959   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.2455    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -0.8183    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.1599   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.5802    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.5659    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.5462   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.1803   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.7995   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.1985   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -1.5100    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -2.1100   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -1.5456   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    0.6085   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    1.3850    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503   -0.3771    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4366

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
373
611
393
561
17
19
635
502
7
231
392
613
137
277
647
637
658
97
170
514
685
146
302
9
703
70
284
197
330
229
241
267
700
580
171
53
629
10
285
237
439
200
22
520
8
381
539
169
193
21
618
430
363
702
464
107
511
128
532
201
174
55
131
682
64
606
535
352
585
31
513
12
3
72
527
56
99
690
157
185
161
590
183
688
432
68
376
13
230
177
152
133
417
493
366
222
480
628
244
5
188
136
327
16
57
296
2
488
521
306
69
451
348
221
49
153
11
155
563
15
537
223
43
305
46
609
603
52
584
81
475
39
234
280
386
379
309
101
216
34
391
4
607
490
212
159

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.66
12 0.55
13 0.25
2 -0.57
21 0.4
22 0.36
23 0.36
24 0.5
25 0.4
26 0.4
3 -0.82
4 -0.99
5 -0.85
6 -0.7
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
3 1 2 11 anion
4 3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000110E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.398

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.71

> <PUBCHEM_SHAPE_FINGERPRINT>
13675066 3 16702022002147380029
13760787 5 18113335332045849989
14252887 29 18409162191453445394
177051 138 18342735217514266302
18186145 218 17313383443670146817
190213 19 16343990221185829989
20281475 54 18411697711994843727
20645477 70 17603588512957292482
22169311 21 15482673498105870477
22485316 2 18272650172942880925
23402539 116 17560795512484475453
23559900 14 16916798391567119900
300161 21 18409725192366498069
42 15 18201718435761817971
4990 188 13984658127243666216
522135 26 17675926490897152800
573450 72 18272645758191241387
6430166 295 18202284667677148801

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
10.4
1.22
1.07
7.9
0.21
0.1
1.08
1.07
-0.29
-0.12
-0.94
0.02
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.471

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$