5364231
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
    1.0618   -0.2301    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -0.3320   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    1.9014   -0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8171   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.3820   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.2080    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.0455    0.2662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1438   -0.3761   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.4038    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.7070    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -1.2055    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    0.0772    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -1.0268   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -1.7456    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.1576   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.5470   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.7570    0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    0.8050    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.2376   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.4439   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    1.1618    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -2.0067    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -1.6063    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.0003    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -0.5020   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030    1.1360   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -0.0651    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.4844   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364231

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
990
866
618
197
16
1008
58
68
3
39
221
569
731
11
869
612
922
191
693
379
645
235
1022
8
848
989
666
850
9
126
32
442
51
754
909
692
389
18
258
27
174
26
289
480
88
37
660
1045
823
158
529
135
61
543
48
136
217
50
766
227
49
318
479
932
437
165
283
595
35
392
852
408
821
352
720
586
855
504
1024
760
7
245
62
5
793
734
140
213
710
428
25
515
969
64
899
287
77
261
717
36
520
12
21
512
15
432
815
357
372
757
385
45
322
688
559
66
588
414
958
918
17
173
786
678
275
868
415
14
430
473
143
171
854
277
592
535
313
159
31
4
241
762
370
46
579
1037
54
540
63
614
435
523
65
825
170
281
778
450
501
146
584
1047
90
2
97
511
652
43
234
456
440
246
1018
138
326
40
627
190
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
18 0.15
2 -0.68
21 0.15
28 0.4
3 -0.57
4 0.14
5 0.28
6 -0.29
7 0.34
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051DA0700000362

>  <PUBCHEM_MMFF94_ENERGY>
20.0588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12396298166660198119
12251169 10 18410569604342954930
12932764 1 18041267846482071918
14123238 8 11600003258738781123
14251717 144 18041555845393273435
14251718 22 14201408209197481691
15242433 33 7853574617191776585
17802600 8 18201997724996190833
17834072 33 16081381794629707207
17834076 25 17095243618649330997
19107657 47 18333728014096465833
20645477 70 17023178280374458018
20724930 37 18273494568050757031
22485316 2 7853857170342330929
23048698 100 18408887355815841632
23402539 116 16486967384846938941
23557571 272 16845022216956242377
265663 24 18411132537628326963
4047638 21 13326568575216651858
42 15 17967531255539537331
522135 26 17967250892827402986

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
9.86
1.11
0.92
8.71
0.29
0.02
-0.64
-0.57
-0.85
-0.08
-0.5
-0.17
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.617

>  <PUBCHEM_SHAPE_VOLUME>
143.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
