30584
  -OEChem-12282221513D

 25 26  0     0  0  0  0  0  0999 V2000
    1.3909    1.3748    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.4093   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.9872    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.0710   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    1.7580    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -0.3129   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -2.2470    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.0798    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    0.4170   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.0065    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    2.3347    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -2.1569   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609    2.8422   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -2.8696    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -2.6594   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -2.3327    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.6610   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.0936    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.1958   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.4534   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -1.9717    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -0.4127    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -1.1770   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30584

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 -0.15
11 0.18
12 0.14
13 0.27
14 0.15
15 0.15
19 0.15
3 -0.18
4 -0.15
5 -0.33
6 -0.15
7 -0.15
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
5 1 2 3 4 5 rings
6 2 4 6 7 8 10 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>
0000777800000001

> <PUBCHEM_MMFF94_ENERGY>
19.8561

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516459864726406
11471102 20 18410288146867769557
12032990 46 18411144666062011430
12897270 3 18410292531670747517
12932764 1 17418080018914376715
13380535 21 18267596714401301800
13380535 76 18335983146646842082
14325111 11 18410856525354092608
14576447 43 18056462066934866551
16945 1 18410856589720462853
17844478 74 18186529808369760721
17990270 104 18338517430622508218
193761 8 18122344575372675237
19973954 147 18339080367632803989
200 152 18202271533624628495
20201158 50 18335138721705965691
20588541 1 18336550515994783011
20645477 70 18339918221827904615
20871998 184 18202002114410134191
21501502 16 18339361838277572178
21501925 9 18336532825188151234
2334 1 17618223244266037799
23402539 116 18339912813904539399
23402655 69 18268132194567117173
23463225 33 18408885118132430038
23552423 10 18261396576832614710
23559900 14 17548976660013346406
2748010 2 18266740177573594607
3312278 4 18411420605047371737
528886 8 18339356478227062570
53812653 166 18343578538632684648
7364860 26 18199185097106380598
8809292 202 18042690679006035019

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.08
1.89
0.61
0.24
0.3
0
0.71
0
-0.17
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.882

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$