7111
  -OEChem-05092407433D

 26 27  0     0  0  0  0  0  0999 V2000
   -4.9235   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.1669   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.1670    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -1.1667    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.1667   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.1668   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    1.1668    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.1669    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -1.1669   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215    2.0905   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    2.0906    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -2.0903    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -2.0903   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    2.0805   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    2.0804    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -2.0806    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -2.0806   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.8461    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298    0.8453   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -0.8458   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    0.8456    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7111

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.9
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
25 0.4
26 0.4
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001BC700000001

> <PUBCHEM_MMFF94_ENERGY>
65.831

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569587105401248
11132069 177 18336539516567700761
11471102 20 18343300370806931484
11615757 297 17632861944514922960
12032990 46 18410579482709596513
12251169 10 18410855473013063734
13380535 76 18410856563935231079
13581323 91 17967530168511767781
14144814 61 18410855425768423643
14252887 29 17632304449776687422
14325111 11 18410573976582758477
15219456 202 18412262830727303821
15309172 13 17632863035584575599
15442244 35 18124317099491420402
16945 1 18410855464423129094
17802600 8 18410570686616866624
18175812 5 18410856606884430046
18186145 218 18339364045991054093
18522853 276 18343864411497670240
200 152 17775281668876517687
20201158 50 18413109450396487922
20279233 1 18410862061493155586
20510252 161 18340487755849996665
20528008 55 18411134753620221191
20645477 70 18201440216602959382
21267235 1 18410865355733019651
23402539 116 18410565193875610055
23402655 69 18271519802265363717
23557571 272 17968095278971207972
23559900 14 18338514124062173246
474 4 15793155868327923988
5104073 3 18410856525280052168
53812653 166 18411416211401310058
57812782 119 18410854360616553508
6333449 129 18408882940911117111
69090 78 18342171181145349639
8809292 202 18261678163478579330
9709674 26 18411143540849651951

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
8.17
1.41
0.66
0
0
0
0
0
0
0
0
0
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.026

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$