110801
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -0.7526   -0.0249   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    1.7745    0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.5070   -0.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1746   -0.5902    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    0.9450    0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4981    0.5377   -0.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8199    0.2266   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.5080    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.2344   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -1.8226   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -1.1330    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -1.4031    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.8626   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.5393   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.8815   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -1.0979    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -0.1678    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.3336    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.0517   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7298   -2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.4583   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    1.5223    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.5352    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    1.0580   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.2670   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -2.4977   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -2.3394   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.6557   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -2.1870    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -1.0708    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.6048    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.2364    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -2.4760    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -1.1608    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    1.2855   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.6624   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -1.0687   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -1.6129   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.9745    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -2.1342    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.8713    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -0.2179    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -0.4580    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  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
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110801

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001B0D100000021

>  <PUBCHEM_MMFF94_ENERGY>
70.8291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16916509275838458111
10366900 7 17561079237522551571
11806522 49 17822566110842525770
12553582 1 18202281424860588021
128620 24 17749392598106228437
12932764 1 18410283735978691133
13224815 77 18059848493833156567
13296908 3 18113892750160495781
13705890 14 17313380123655145692
14178342 30 17914616055455682344
14252887 29 18340499936355817587
15238133 3 15338855126682868539
15375462 189 18336542806923989275
15527383 91 14979684251869835350
15852999 172 16225765241793597800
16945 1 17489859441111464956
200 152 17821726135282117449
20281475 54 18187645851532413283
20442098 301 17989767800206040879
20645477 70 18335404756486341631
21503847 285 15339121268441436786
21524375 3 18192433189595426380
22646028 28 17894909607662517283
23402655 69 12179831815300793151
23557571 272 16008740325663115925
2748010 2 17630326324693677628

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.66
1.67
1.45
9.24
0.09
-0.08
1.25
0.84
-0.63
0.2
-0.43
0.38
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
695.534

>  <PUBCHEM_SHAPE_VOLUME>
200.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
