69351
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.6591    0.4326   -0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.0162    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.5108    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    0.1027    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    0.5606   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    1.1118   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -0.7924   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    0.7454   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.8749    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.7476   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.4251    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.9699    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -2.0156   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.5026    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -0.1752    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.0518    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.9082    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    1.3423   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.8386    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.1126   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.1618   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -1.0926   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.6911   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.4740   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.2510   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -2.1474    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -1.5638    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655   -2.7817   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    1.1804    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.6933   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -1.2393    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -0.9808    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -2.0908   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286   -2.9991    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237   -1.7813   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  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>
69351

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
384
172
517
23
108
70
2
241
571
151
18
169
86
540
560
467
14
27
208
3
32
137
593
19
58
573
63
351
10
564
97
396
26
474
374
6
402
359
66
562
349
84
121
261
15
612
211
68
125
73
321
7
579
319
85
340
104
106
389
578
303
52
155
231
251
238
204
252
511
336
113
357
9
189
566
363
293
344
110
17
31
129
242
273
503
413

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00010EE7000000AC

>  <PUBCHEM_MMFF94_ENERGY>
5.9111

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18409730676934051602
12032990 46 18408323276491736644
13675066 3 16343702089141653288
14123255 352 10879989142599377730
14123255 52 9079117747673487688
1420 369 18337393871979575459
14251710 61 18335142028830822555
14252887 29 18408038533409079616
15239154 128 9727640505067376575
15239191 94 18411696569623382462
177051 138 18410855498951743981
17834072 32 9149804259950892703
17834072 33 18335708286167596348
17834074 16 18341896255809324486
17959699 21 7997975673653210030
18915474 69 17894355483893379886
193927 3 18041851721906744443
19422 9 18410862019060479788
20112054 13 12247673872830016756
20281475 54 18335140881926783588
20432913 95 18272373083106771570
20621476 21 18188790421177529483
20645477 56 9943530738852944297
20645477 70 17386575785210695325
20671657 53 18186806893436558757
20871999 31 16805321076305470111
22485316 2 18334857199463340380
23402539 116 15936680506436554436
23402655 69 11458424631045442638
23500284 214 11743835880420387174
23503958 8 18271247123128214458
23590187 173 8358259237633424886
26918003 58 18131349687468521761
4028521 119 10665225951498269534
42 15 17988927751620833948
548570 60 9439401311464052022
57096353 35 15647052642605772140
59345606 37 18413107234668259814

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.2
1.66
1.04
0.25
0.94
-0.02
5.82
-0.33
-0.16
0.1
0.07
-0.13
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.944

>  <PUBCHEM_SHAPE_VOLUME>
162.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
