22276
  -OEChem-04232420453D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.2405    0.1525   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -0.4005   -0.6530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8408    0.3637    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.1151   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -1.9112   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    1.0177   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.9976    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    1.2792   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.7359    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.9448    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.4024    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -0.0446   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    0.0509    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.4354    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -2.1226   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.3351    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4578   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -0.8327    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.7060   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -1.8800    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    2.1660   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.4151    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    2.0157    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.6708    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    0.7710    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.6069    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  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
  4  7  1  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 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22276

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.27
11 -0.15
18 0.36
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
26 0.15
3 0.27
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 5 hydrophobe
6 4 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000570400000001

> <PUBCHEM_MMFF94_ENERGY>
25.0413

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334011657741387127
10465860 228 17985841323982242681
10980938 120 18260264148707221084
11769659 78 8574449603000550452
12138202 97 15626213662953871261
12251169 10 18186805772829467201
12932764 1 17895463800077265414
14325111 11 18413390934347988703
15775835 57 18411421743008152209
15906896 17 18129657646653980815
16945 1 18188755207014150830
17844478 74 16732976509732738196
18186145 218 14045747015010840631
18511873 20 18411979152722566226
20281407 28 13695586637660767753
20361792 2 11891340893426529139
20871998 22 17973999558076730690
23402539 116 17060048225078701737
2748010 2 17686316704207856214
276578 36 18130512946245652707
29004967 10 17022892450537811212

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.86
1.47
0.95
4.36
0.4
0.03
-2.15
1.74
0.04
-0.21
-0.07
0.04
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.322

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$