74166
  -OEChem-10041919013D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.4439    0.7849   -0.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0565   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.2616   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.3357    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.7711    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    0.5366   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231   -1.5737   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.8263    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    0.6920    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.9938    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    1.5845   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    0.0728    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.3633    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    0.9355   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.7633   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.5432    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.1589    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -2.3873   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -2.8513    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    1.5904   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -0.1257   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    0.8848    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -2.0002    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.6049   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651   -0.1031    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.2015    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 0.17
6 0.31
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000121B600000001

> <PUBCHEM_MMFF94_ENERGY>
29.6639

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334295357548158405
10465860 228 18129111017554437841
10980938 120 18410009922806800899
11471102 20 18410007715314917213
11543360 7 15625650738786272405
12251169 10 18334856121257679051
12346645 6 18343303630428821919
13140716 1 18336540629201575018
13380535 21 18262806288484338702
13380535 76 18411697716126650863
13922767 16 18411980243544143025
14325111 11 18410571833425589967
14897335 6 18342454872108731759
14943859 89 17418375805012241999
15219456 202 18041836208474094429
15775835 57 18343585161466843577
15906896 17 17986668388354566431
16945 1 18335408063558216758
17844478 74 17603862286830729629
18186145 218 18413385436415407652
193761 8 17617652155739889838
20645477 70 18263912264243818735
21501502 16 18265046028008790270
22854114 59 18335140886701603849
23402539 116 17632287986618545565
23402655 69 18343293756831726053
23559900 14 18270965782430262956
25 1 18411135844362644350
2748010 2 18264204901750691782
276578 36 18411704291710570282
4047638 21 18201722855399138632
5104073 3 18264198279058555296
528886 8 18410847798244206914
53655031 270 18342739580953190817
53812653 166 18411977000986135992
7364860 26 18200315403233067678

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.13
1.64
0.73
6.56
0.29
0.01
-2.51
1.44
-0.78
-0.01
0.24
-0.02
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.856

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$