12304570
  -OEChem-12171808073D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.6355   -0.1507   -0.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2252   -1.4579    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.9759    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -1.8782   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.5527   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    0.2343    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -0.7406   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.6592   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.3099   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    0.4954    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -0.3150   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -2.2638    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.3463    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    1.3748    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    1.8069   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.3287   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -2.6510    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.0061   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.2797   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    2.2632    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    2.3093   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    1.0523   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.6621   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.5956   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.7730    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.4389    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  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
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BBC0BA00000001

> <PUBCHEM_MMFF94_ENERGY>
8.9935

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950860166620800443
12932741 1 17749114340023150995
12932764 1 17822580421304368691
13380535 76 18338792429120754926
14325111 11 18409447011687511349
15775835 57 18131358500783968617
16945 1 18338520724909832042
20653085 51 16844471442718004072
20715346 28 17894356578925144569
21028194 46 18262800786446466700
21040471 1 18265899231967866366
228727 97 17703789262522836809
23235685 24 18410009983179209024
23552423 10 18270399378199028799
241688 4 17546449973174475914
2748010 2 18265625444940703438
29004967 10 18115036198929195915
3248919 1 17988922245420123391
5084963 1 18201709613967524739
63268167 104 18341609304527375465
8030462 33 17846494837820854777

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.3
1.68
0.93
1.01
0.43
0.07
-1.55
-0.36
-1.25
0.06
0.78
-0.1
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.996

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$