71069120
  -OEChem-04262419543D

 40 40  0     0  0  0  0  0  0999 V2000
    2.7523    0.3526   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.1313    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.0590   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    0.3864   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -2.4628   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -3.4278    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.6118    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.0865    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.4307    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.3129   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.0203   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    2.4204    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -0.3238    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    2.3541   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    3.0541    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -0.4014   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -1.1828   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.3143   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -3.3710    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.6828   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.6519   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -4.1956    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -3.8382   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -3.2450    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.7488    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.3905    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.3462    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.5524    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    1.0116    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.2333   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    1.3231   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.9810    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016    0.2576    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.3339    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    2.8606   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    4.0928    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752    0.5961   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -0.8601   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -1.0056   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.9510   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71069120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
13
22
21
16
15
18
24
10
3
17
19
8
23
26
2
11
7
5
14
20
4
12
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
11 0.08
12 -0.15
14 -0.15
15 -0.15
3 0.14
32 0.15
35 0.15
36 0.15
4 -0.14
40 0.45
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 16 hydrophobe
4 2 5 6 7 hydrophobe
6 4 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
043C6DC000000001

> <PUBCHEM_MMFF94_ENERGY>
45.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 17976816493749867915
12138202 97 17760095403041707732
12532896 13 17906443686285156869
12553582 1 18122070793183993643
12716301 132 17476628145515577232
12730499 353 18263083366131807099
13004483 165 17617076033275298211
13083527 12 18191567693101410010
13294875 104 18194951057788998768
14251717 144 18409444782742071895
14817 1 15305425377366972968
15001771 113 18049165466642404401
15757776 16 18342178868920401781
15852999 172 17822294655781728769
16945 1 18267888192541597608
20645477 70 18335974333996170015
20871998 184 16753548084541663240
21452121 199 18120076313155281035
22112679 90 17984719817500065209
2255824 54 18340486776534077917
23388829 49 18121788222795027670
23419403 2 17318685211588282752
23598291 2 18129390315304632089
238 59 18335982081816485219
25 1 18267028430299114957
257057 1 17977095769486707249
2748010 2 17763767759109329916
2871803 45 17908976948955873671
3060560 45 18264481952826763133
3250762 1 17476088294138996212
33824 294 18337950220562338391
4175511 335 18334575750414618021
543358 83 18341335492495169697
6338986 31 18050281471202916979
7364860 26 18411132541648740819
81228 2 17400349058355733369
81539 233 18189047754279549949

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.27
3.78
1.13
9.43
0.6
0.14
1.07
-1.97
-3.1
0.69
-0.21
0.14
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.472

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$