137244
  -OEChem-12282221133D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.1189   -1.7267    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -0.0074    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.5875    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    0.3627    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9600    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -0.7856   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.3253    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.5428    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    0.6078   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.1551   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    1.1451   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.2056   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.4277    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    1.2615    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.0107    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -2.1327    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.6028    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.4237   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    0.8768   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -0.2875   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -2.2070   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    1.8860   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -0.5248   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137244

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
4 0.14
5 -0.15
6 0.31
7 0.16
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002181C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9361

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408045095612523629
10608611 8 18336827592940949649
11206711 2 18193285095725137093
11471102 20 18411134714612139773
11543360 7 15697713813123426689
12932764 1 17530959194020547203
13380535 76 18412262847997201034
13571099 22 18342741801598806918
13897977 150 18340206392146549689
13922767 16 18410568466271645096
14144814 61 18413113844195472273
14251717 144 18341608188052085023
14325111 11 18411140263873455409
14897335 6 18341326785936791920
14911166 2 18411987935946491502
14993402 34 18342740697697285878
15775835 57 18335425694172029092
16945 1 18412271609756585914
17844478 74 18040727965130358681
18186145 218 18413112736310142061
193761 8 17763746889636242473
20201158 50 18413110537165580134
20645476 183 17750815400560152126
20645477 70 18340484457351971631
21501502 16 18267021837392329758
23235685 24 18411696599413723569
23402539 116 18059849528509077956
23402655 69 18342731884973306677
23552423 10 18190746521250857738
23559900 14 18200605817076042420
25 1 18335417916223580901
2748010 2 18268156541939866186
528886 8 18411697703367907898
53812653 166 18342455984594971432
63268167 104 18412831282544420041
7364860 26 18271808978424488346

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.58
1.58
0.72
2.62
0.21
-0.05
-1.24
-0.92
-0.51
0.01
0.32
-0.06
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.452

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$