162452
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.5106    1.0703    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    0.5066    0.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9458    0.6455    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.1989   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -0.9291    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0590    0.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5320   -0.3923   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    0.7013   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.1113    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -1.8308   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -1.9688   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    0.4051    1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.0580   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -0.4124   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.9960    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    2.2780   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    1.0777   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.1623   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -0.3263   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.0309   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    1.5492   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.1919    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -2.0553    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.4586   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708   -2.2261    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -2.9794   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.1834    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.4267    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.5572    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    2.1684   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    2.8243    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.2754   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.4233   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.8247    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.1787   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.8014    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  1  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162452

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
12
1
4
5
10
11
9
7
2
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.29
2 0.14
26 0.15
36 0.4
5 -0.28
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
6 2 3 5 7 10 11 rings
6 2 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027A940000000C

>  <PUBCHEM_MMFF94_ENERGY>
36.9109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410004430092294488
12423570 1 12940005846246198549
12491281 212 18341055137776670080
12500047 106 18341043013210827676
12716758 59 18343863320480810411
12932764 1 18412267220379156704
13024252 1 15502090856515157055
13172582 1 18335993012049245997
13581323 91 18342463637952275522
14577589 140 18261114010976344020
14993402 34 18260824890931427518
15309172 13 18334301933027063555
15775835 57 18340207392805280025
16945 1 18334858350292964582
18186145 218 17989209213918390648
20510252 161 18272085054046676339
20511035 2 17899703349463005477
21501502 16 18200316653295098600
22112679 90 18196952173599835463
22802520 49 18059871548859269158
23402539 116 17917138481649377063
23419403 2 16247936004693431718
23493267 7 16878787076193376768
23557571 272 17699850918877385334
23559900 14 18130225957490984326
2748010 2 17974290915187133333
276578 36 17771371715476212795
305870 269 18192150404020206723
3248919 1 16917066637901886952
369184 2 18131068259652016321
5084963 1 18411982493911684318
528886 8 18260824847992251729
57812782 119 17988917890454972214
63268167 104 18113890559379151462
6333449 129 18272649064741111278
74978 22 18335140933582299364
81228 2 18197218272340808779

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.87
1.88
1.13
2.71
0.26
-0.16
-0.46
-0.26
-1.04
0.24
-0.23
-0.19
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.171

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
