4054
  -OEChem-05072404593D

 34 36  0     1  0  0  0  0  0999 V2000
    0.1919    2.8305   -0.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.6502   -0.2731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234   -0.8134   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0929    1.4598   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0345    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -1.4541   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.7989   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.6374   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.6159    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -0.7764    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.4717    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -1.2997   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -1.6230   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0517    2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.4917   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.4996   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.7967   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    1.3820   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.1036   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.6317   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.6334    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0557    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.3312    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.7960    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    2.0606    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.9473    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.7419   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.3321   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.3276   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -2.6544   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -1.6594   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.1821   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    3.2719   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    3.3846   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
33 0.36
34 0.36
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
6 2 3 4 6 7 8 rings
6 2 3 5 6 9 10 rings
6 2 4 5 7 9 11 rings
6 3 4 5 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00000FD600000001

> <PUBCHEM_MMFF94_ENERGY>
33.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16905589003412514113
12326174 3 18045767142546898027
12423570 1 13323722871388121576
12725867 57 18199443593675352295
13024252 1 16229185728173513150
137420 1 12955252808063392475
13898156 1 17342139005678629259
141345 1 9278519691818623803
144361 1 18267294520423097559
14817 1 11223048495646644835
16945 1 18048898555852198327
23419403 2 17271688794503266090
241688 4 18338798918357253939
2748010 2 18339908355738853831
369184 2 17243893093714889990
5084963 1 17329711431818584409
528886 8 18339359639412617831
535629 181 17969798366690177886

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
2.36
2.17
1.53
0.04
1.13
-0.64
-1.61
0.63
-0.04
0.68
0
0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.277

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$