24838
 OpenBabel05082101303D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.3831    1.1203    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.1549    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.1663    1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.4973    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -1.0110    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    0.2832   -0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6853    1.4382   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.8277   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -0.8774    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.0314    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    0.5867   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451   -0.5985   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.5911    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.0584    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.2645    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.8036   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    2.2636    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -1.9189    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.2055   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.1688    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.4292   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.7455   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.0042   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.7358   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -1.0678    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -1.8023   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -0.3109   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.9933   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.3312   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312   -0.6316   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -1.3717    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.3807    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.5728   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -1.3776    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    0.3646    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  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  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  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>
24838

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
622
502
62
14
512
687
521
65
513
93
242
6
374
115
551
466
151
51
246
201
37
432
137
25
202
66
112
383
43
379
100
720
280
410
634
7
170
287
612
150
525
132
475
23
228
528
272
11
266
15
127
268
520
1
544
30
541
98
45
17
625
658
58
39
390
458
4
192
486
185
405
74
265
155
179
21
64
12
340
95
580
13
109
319
54
8
40
210
698
2
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
6 0.06
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00006106000001F6

>  <PUBCHEM_MMFF94_ENERGY>
20.8625

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18343864411428851459
12251169 10 12607401113501036755
12507560 40 14620526587943922025
12815109 37 18342170072779789675
13288520 33 18343302535618265190
13760787 5 18187376440506985337
14115302 16 18041000682521144231
14123260 362 11242252922335886031
14251752 14 18114452363198758213
14252887 29 16558757810296383342
14993402 34 17603309237278059158
177051 138 18411981334766458034
17834072 8 18341322332979021837
18186145 218 15864075385667619984
18342897 14 10375872982817662519
187816 3 17822006515137197787
19026448 4 15575005008338579857
200 152 18259698991093071918
20211469 26 18413105065392919953
20279233 1 17274825714078179924
20645477 70 15575264399184396394
20653085 51 13623821547959476557
20671657 53 18340486763665091253
20724930 69 10881398720753297658
20871999 31 18040987407035838381
21119208 17 17168141243312147623
21501925 9 18412541020523635528
22485316 2 18201998811221554593
23402539 116 18260825964810498685
23557571 272 17917715669303378648
3286 77 18059851783604278912
449060 23 17846504759385122029
449060 50 14333405657995781544
9882013 296 16917345961194817454

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.84
1.39
1.02
1.17
0.3
-0.21
-3.3
-0.85
-0.44
0.01
0.02
0.1
-0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.393

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
