5352539
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    1.2551   -0.8869   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -0.0646    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    1.2394   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -2.1934   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -2.1642   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925    0.0458   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    1.8662    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.2622   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.1308    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -0.1573    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.0068   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.1905   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    0.9536   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -2.0921   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -3.1729    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -2.4103    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -2.9112   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.6342    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    2.3473    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    1.1291    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920    3.1174   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807    1.8137   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    2.6349   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.1858    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.1024   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.9022   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    0.5419    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.2710   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    2.1226   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    1.0975    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352539

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
77
582
422
243
518
479
564
13
161
200
573
383
352
248
236
50
524
496
566
89
342
189
49
123
154
350
12
74
168
5
170
475
575
67
313
309
11
534
143
15
73
84
398
276
7
523
116
68
464
429
338
6
31
59
423
166
567
246
57
2
336
66
46
280
80
442
51
316
365
24
209
317
254
177
401
36
69
311
4
115
272
148
263
530
194
1
404
103

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
2 -0.57
24 0.15
27 0.15
3 0.06
4 0.14
5 0.28
6 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051AC5B00000246

>  <PUBCHEM_MMFF94_ENERGY>
30.1844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412256242574642775
10149128 76 18337109089492587277
13380536 237 17840005674585631954
13380536 55 17757831504204663236
15775835 57 17691704684434539632
16945 1 18335434447136010667
18511873 20 18113889455825803282
20201158 50 18338233765349373373
20511035 2 18266734877763318768
20606313 2 18264763269047594879
21922407 69 16739442978255222098
21947302 44 18335702702583315863
220403 375 17912066554315758834
23419403 2 17192586509386415442
241688 4 17616265688482775024
2748010 2 18124887999218277410
5084963 1 18121785190242363219
5255222 1 17550123887898566448
58999712 105 18334864921725056365
63268167 104 18271246010858297995
66348 1 17979086984986697691

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.69
2.6
1.14
2.77
0.25
0.13
-1.33
-0.41
-0.6
-0.35
-0.17
-0.34
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.962

>  <PUBCHEM_SHAPE_VOLUME>
146.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
