29096
 OpenBabel05082101303D

 31 30  0  0  1  0  0  0  0  0999 V2000
    2.8178   -1.2826    0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.6444    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    0.0955   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.0792   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.5016    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.2397   -0.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9212    0.8173    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    0.1222   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.7326    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    0.3128    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.8403   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.7106    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.5759    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.1413    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.0100   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    1.5615    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.4687    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.1344   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.7327    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    1.8793    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    0.3704    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.5449   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.2361   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.1342   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.9037    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -2.2442   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -2.2277   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.2761    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -1.6406    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    1.2211    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.9018   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29096

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
9
38
13
25
6
51
46
45
19
5
32
40
11
22
39
21
12
47
43
3
41
26
50
42
23
36
24
4
48
34
10
44
28
18
27
14
15
20
8
7
31
2
33
17
49
29
37
30
16
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 -0.3
28 0.15
29 0.4
3 0.28
30 0.15
31 0.15
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 hydrophobe
3 3 7 8 hydrophobe
5 2 4 5 6 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000071A800000009

>  <PUBCHEM_MMFF94_ENERGY>
17.2734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410848897972333285
10219947 1 16272215197293943316
11062470 55 18131631188204584129
12500047 106 18411411847551143363
12932764 1 17241032293055020261
13296908 3 17988369259685294790
14144814 61 18342461417591294857
14251717 144 15338846321809871492
14325111 11 18412825810777242195
15375358 24 18060698407335847168
15775835 57 18335420175012648050
177051 138 9727636106904736401
18186145 218 18272095993333718729
190213 19 17748828505665210433
20201158 50 17846503625181595639
20279233 1 17918278666253455470
20645477 56 18334009506247972301
20645477 70 16845299302201693572
22485316 2 18411978074395650515
23402539 116 18272359868236252397
3248919 1 17386006212591815938
366044 4 18411416203370628979
6430166 295 18260824865652350789

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.68
1.2
0.94
2.7
0.47
-0.28
-1.72
-0.27
0.41
0.14
-0.72
-0.04
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.874

>  <PUBCHEM_SHAPE_VOLUME>
141.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
