88185
  -OEChem-12282221143D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.5816   -1.5202   -0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -0.0462   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -0.2692   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -1.1930   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.8455    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    1.2380   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    2.1374    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.3314    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.7861    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    0.6217    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.6660    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.6932   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.9757   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -0.8579   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.3965   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    3.0002    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.3310    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.0377    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -2.6135    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.1716    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.4502    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.8571    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.7208   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 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 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88185

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 0.16
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
3 0.31
4 0.14
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 3 5 10 11 12 rings
6 2 3 5 6 7 8 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>
0001587900000001

> <PUBCHEM_MMFF94_ENERGY>
32.392

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335703797657499675
10967382 1 18195247947355679695
12202030 40 16660655106092739675
12524768 44 18343311374302277399
16945 1 18194966476795411533
17990270 104 18341336689989114222
193761 8 18411420604884257100
20645477 70 18197216069502919831
20871998 184 18055907702304298590
21040471 1 16971113445397946356
21501502 16 18340208587122608389
21650355 55 17975675226692536170
2334 1 18411703218132322037
23419403 2 17481936325672251169
23463225 33 18410014308005430823
23552423 10 18192153904476315493
23559900 14 17766843828310729430
241688 4 18338519638135413424
2748010 2 18411699868015802189
53812654 25 18273205400429059614
63268167 104 18338803419778496257
7364860 26 18271528722848951776
81228 2 18051979112729484064

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.71
2.51
0.71
0.23
0.73
-0.04
-1.84
-0.35
-0.68
-0.16
-0.2
-0.11
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.724

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$