90190
  -OEChem-12282223183D

 23 23  0     0  0  0  0  0  0999 V2000
    1.1168   -1.0448    0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    0.3084   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    0.4081   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -0.9091   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    1.4608   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.0972    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.3618   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.5430    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.1800   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.0455    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.2826   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -0.4444   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.4412   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.2537   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.3186    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.6218    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    1.4405    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -2.3454   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -3.0367    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -2.1797    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.0979    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.3600   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    0.4850    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  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 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90190

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
14 0.15
2 -0.14
3 0.14
4 0.17
5 -0.15
6 0.17
7 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001604E00000002

> <PUBCHEM_MMFF94_ENERGY>
21.312

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337112276358236369
12423570 1 11963383012227836528
13380535 21 18192723456037473076
14325111 11 18410854360711706941
14993402 34 18410007736763457989
15310529 11 16732696130247065740
16945 1 18409725153743252580
193761 8 17905606957873024916
21040471 1 18410855490214148925
21501502 16 18193838377875797948
23235685 24 18341608200726048600
23402655 69 18122602983009208325
23552423 10 17971186173876556876
2748010 2 18194115454811246396
29004967 10 18187087208866888921
5084963 1 18272358793945678557
528886 8 18411975845349769993
68250623 7 18047197620133337454

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.06
1.73
0.73
0.5
0.67
-0.05
-0.58
-0.88
-0.32
0.11
-0.26
-0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.143

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$