6076971
  -OEChem-09042107273D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.3429   -2.5061   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.1972   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    0.1404    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.4563    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    0.7629   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.3936    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.1279   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.2511    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5816    0.6794   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    0.3322    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.6320    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.3724   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.5549    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.4494   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.4858   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -0.3133   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    1.2413   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.6686    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -0.9034    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.5039    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.0416    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    1.8134   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    0.2485   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.7291   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -1.0692   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.7743    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6694    1.2107    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809   -0.3617    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.1314   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.4485    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    2.1301   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.8627   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -1.3053    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.2597   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.5458   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6076971

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
31
3
14
15
9
6
30
21
25
27
13
19
28
29
8
7
20
5
11
18
2
12
10
24
26
23
22
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
26 0.15
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
4 0.14
6 -0.28
7 0.42
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005CBA2B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0506

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17603587434630493357
10447042 23 10159700166317955169
12119455 92 18409164411561270567
12815109 37 8070027770602191821
13167372 99 18261392179372107857
13533116 47 16153697674941972105
13760787 19 18334294296538638947
13836976 161 18342738498626843430
14115302 16 18130509721194419474
14123238 8 12679460893714365081
14252887 29 12757145745123790665
14911166 2 17632579370063559648
14993402 34 18202006546710992360
15048467 5 16805328807652921148
15342168 16 16734402697179839660
17834072 33 18114180869425356507
17834072 8 18411426098653272478
17834076 25 15936410035646051849
18186145 218 17346312726200857233
187816 3 17131835373789729443
200 152 10519992556023258184
20279233 1 15626232351089772774
20645477 70 18188207607163517610
21033648 29 16515951645400840117
212847 35 18409165515062209360
22713019 99 16128661855211738172
23402539 116 18059850679808155237
23402655 69 18187929525374097972
3071541 37 18201441333320712887
33382 64 12391518594094119333
34934 24 18338514265848913048
351380 180 18187081754527513261
4047638 21 17603867806085211944
42630746 31 18131071485225664711
42788 4 17822009800845220881
4325135 7 18335982048031701455
449060 50 16370723742439777387
4990 188 15913609471431323957
522135 26 18186237321112656088
81539 233 18411418371749202591
8272917 22 18187363181990747066
9999458 23 17967533454441791810

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
12.37
1.45
0.99
15.87
0.39
-0.05
-4.75
-0.6
-0.66
-0.5
-0.19
0.19
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.854

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$