91759532
  -OEChem-10091914563D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.6169    1.1983    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101    1.5816    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -0.3315    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.8376   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.6621   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -1.1656   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    1.7597    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    1.9041   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.8122    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -2.6709   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -0.1720   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.9645    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.0827    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    0.5802   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    2.6626    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    1.3496    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    1.0838   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.1511   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.1620   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.9415    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    1.2279    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.3329   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    2.1194   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    2.8210    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    2.8846   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.6931    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -3.1471    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -3.0371   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -3.0350   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104    0.2086   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -2.4186    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -2.4764    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -0.4683    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.1355   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    0.9718   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4129   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91759532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.14
10 0.14
11 -0.15
12 -0.3
13 -0.29
14 0.14
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
5 0.14
6 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 14 hydrophobe
3 1 7 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
057823AC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4052

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411133658609419016
12423570 1 17398100561487982161
13024252 1 15068629283453104701
13027679 85 18271527614742361761
13380535 220 18191585474181580359
14614273 12 18261668173568933822
14993402 34 18408880724713325845
15490181 8 17693660316436470355
15669948 3 18411693309822527510
15775835 57 18262524689069555964
16945 1 18412535522648920593
193761 8 17978789344006169001
20510252 161 18201443527879929873
20645476 183 18259982665341217951
20828058 34 18335989705240984822
20871999 31 18343012328925666927
21041028 32 18050586323919105475
21501502 16 18196649605638015346
22344851 262 17749113274755126412
23236772 104 18335425642474120624
2334 1 17690274232950388539
23402539 116 18339073891508034630
23419403 2 17838023233878524332
23557571 272 18200327627200277894
23559900 14 18343581855154305024
241688 4 18050565437281979443
2748010 2 17907281505766538731
3312278 4 18409449206284125699
353137 74 18409448046605727122
4663303 62 17415550188819822960
528886 8 18186515509959415117
537710 114 18410291385115023925
53812653 8 18339079289664623547
6333449 129 18413671305133027884
7364860 26 18123748652180872250
75552 356 18412266150821458798

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.2
2.42
0.99
4.9
0.73
-0.16
-0.59
1.32
-1.07
-0.21
0.11
-0.35
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.534

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$