123889
  -OEChem-09272321293D

 36 36  0     1  0  0  0  0  0999 V2000
    6.6106    1.2665   -0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -0.0897    0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -1.1417   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.8997    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    0.5208    0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726   -1.7261    0.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.4460   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.4466    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.2869    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.3455   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -0.5651   -0.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2926   -0.2162   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    0.2060   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    0.7173    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.1526    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259    0.7402    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.2908   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223   -1.4155   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -0.8649   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -1.2926    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.8784    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.2816   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.6864    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.1627   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -1.1698    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.7802   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -0.9359   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    1.2980   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0371    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.6123   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122   -2.2678    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -1.4197    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    1.7682    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.7464   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0395   -0.2228   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -2.4340   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123889

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
368
49
20
492
324
164
262
231
1
263
117
349
154
184
387
355
204
170
473
540
54
449
346
18
314
340
458
168
14
197
375
85
195
83
178
92
255
280
396
133
7
182
151
308
131
11
46
305
507
271
67
424
38
138
240
68
175
6
452
251
541
23
494
210
16
9
254
40
102
289
130
103
327
93
347
113
50
101
25
187
21
122
44
41
313
90
125
39
56
193
17
181
207
8
291
51
487
330
373
24
248
64
48
13
57
124
413
312
58
32
99
333
61
72
274
533
5
422
376
4
476
22
520
28
443
232
31
159
471
198
485
43
45
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.27
11 0.33
12 0.33
13 0.66
14 0.59
15 0.05
16 -0.15
17 -0.15
18 -0.01
2 -0.57
28 0.36
3 -0.28
31 0.36
32 0.36
33 0.15
34 0.5
35 0.15
36 0.15
4 -0.57
5 -0.9
6 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 13 anion
5 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001E3F100000003

> <PUBCHEM_MMFF94_ENERGY>
12.4097

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410856559734962486
10595046 47 18409168775253285536
10968037 39 18410012144085634255
11315181 36 18201722860564615689
11524674 6 15985103033453241351
12091667 2 17894351073420714273
12166972 35 18409450305886021816
12236239 1 18334575724344120367
12516196 113 18272932721978134744
13073987 5 17988084378999855026
13288520 33 18343301483947201181
13533116 47 17894622618311763578
14123256 10 18186801383304461875
1420 363 16630809906591484398
14251718 22 18411138030321539435
14251732 16 18412825798092728870
14251764 18 18410855469103211814
14251764 46 18410854364911501318
14933364 13 18131351912288143304
15716309 27 18411417302038270495
17093844 174 18343584028365695585
17834076 25 18412545409937883932
20281389 69 18113052745000079516
20621476 8 9439413427529487690
21150785 3 18409732880727034612
21267235 1 18340207488418180115
21315763 28 18409729539580075424
22224240 67 18113615708012242202
22896161 15 18413107281569696838
23035841 295 18411138039581523571
23402539 116 18411979161808327645
23521765 1 18341894095129018373
23536379 177 18409730638342513184
23559900 14 18335979882830270065
33684 2 18410572881350143819
34797466 226 16917353658457174488
4073 2 17895199964816414194
4325135 7 18411138043269751686
57583515 80 13262397756625697061
59755656 520 17676482882552207675
8209 1 18410573989451699708

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
23.44
1.28
0.7
12.7
0.03
0.02
2.1
0.47
-0.55
-0.04
0.45
-0.01
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.019

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$