219540
  -OEChem-12282220503D

 23 23  0     0  0  0  0  0  0999 V2000
   -0.4632    0.8641    0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -0.0085    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2097   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.2341    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    0.4726   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.5255    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.6544   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.7009   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.5953   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.8634   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.8699    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.8534    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.6699   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.0578   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.3691    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.3728    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    0.6233   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.3817    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -2.6972   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.7195   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    2.7736    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    1.9601   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.7953    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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>
219540

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
7
6
8
10
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
18 0.15
19 0.15
2 0.14
20 0.15
4 0.17
6 -0.15
7 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 1 4 6 7 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0003599400000001

> <PUBCHEM_MMFF94_ENERGY>
16.1361

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340752819682374621
12138202 97 18202281385715291718
12716758 59 18342454850586383602
12897270 3 18340767143266535086
12932764 1 17917425466947938722
13024252 1 17749670791638435907
14325111 11 18409730634316571064
15775835 57 18187929443495607660
16945 1 18339349868378012499
20201158 50 17775291573171446198
20645464 45 17774139314823435514
20645477 56 18411984658939536192
20653085 51 18261969474225562768
20871998 184 18200318852118128223
21040471 1 18268418058398672851
23235685 24 18340200800146596513
23402539 116 18340759442290096423
23552423 10 18117554256798167994
23559900 14 18202282473486566866
6333449 129 18343020007994726348

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.16
1.67
0.73
5.17
0.08
-0.01
-1.86
0.81
-1.5
0.06
0.17
0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.49

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$