5365847
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.2162   -0.9843   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    1.9258   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    1.5809   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.7129    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    0.7365   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.1292   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.1377    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.6033   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -1.0836   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696   -1.2719    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -1.5523   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.1730   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.0994    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    2.5498   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    2.5522    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.0936   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    2.5101   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.3097    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    0.5517   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.5713    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.3551    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.9466    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.9583   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.2807    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -1.9599    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.5532    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -1.8408    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489   -2.1509   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.0531   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -2.2346   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.1418   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    1.1088   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.8138    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.3631    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -0.9012    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365847

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
468
246
499
362
133
466
212
251
24
403
360
345
11
36
496
474
18
177
227
289
167
13
19
378
146
191
2
41
181
460
89
140
255
217
34
310
412
409
471
397
265
5
85
187
267
3
46
66
76
55
150
113
7
49
42
481
176
410
22
61
17
204
497
419
26
40
114
142
373
444
336
262
344
472
31
28
438
23
15
123
32
87
343
470
190
490
77
365
53
6
329
78
437
439
21
228
106
456
141
309
160
145
74
222
232
82
248
47
391
422
138
62
274
111

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.14
11 0.14
12 0.28
18 0.15
19 0.15
2 0.14
3 0.14
4 -0.28
5 -0.29
6 -0.29
7 0.14
8 -0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 8 10 11 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051E057000000F6

>  <PUBCHEM_MMFF94_ENERGY>
22.5631

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.33

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18059569213453021078
12932764 1 18190750730376791192
13296908 3 18343022151373311294
13464514 151 11171284918614518655
15375462 189 18273215317529904891
17834074 16 18272649051998608232
200 152 15574710292062007084
20281407 28 18272931622118028919
20621476 91 18123167242267992458
20871998 184 18343023251069451749
20871999 31 18260540105173332701
21061003 4 17561361790130053769
21079973 296 18410008866397827098
21256008 23 15913328026292498786
22213442 358 18411697716116016941
22959321 105 18335983095144002028
23402539 116 17531240647891725564
23557571 272 18339931402707853284
23559900 14 18267018359027956766
25610 137 17775567537641929576
528716 315 18261115144947807117
83771 10 18411422847210093785

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.45
1.68
1.17
4.31
0.34
0.31
-2.37
0.63
-1.22
-0.32
0.1
-0.12
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.15

>  <PUBCHEM_SHAPE_VOLUME>
165

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
