520731
  -OEChem-10081905403D

 28 27  0     0  0  0  0  0  0999 V2000
   -1.4847   -0.3617    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -1.1607   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.2430    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.1541   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.9783   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.4824    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.0940    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    2.2007   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.5498    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.2330   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -2.1250    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.4208   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.2274    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.3524    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.2317    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -1.2976   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090   -2.1472   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.6349   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.9274   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.3292    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.0773   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.3644    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    0.6330    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    1.5596    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -0.0390    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.6022   -2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.9206   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    0.7405   -1.8354 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  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
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520731

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
3
9
5
12
2
6
10
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
5 -0.29
6 -0.29
7 -0.28
8 -0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 8 hydrophobe
3 1 3 4 hydrophobe
3 7 9 10 hydrophobe
4 1 2 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0007F21B00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4928

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.137

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18118694441877364229
10857977 72 18114759225241787427
12897270 3 18412536626366020287
12932764 1 18271252638119663542
13024252 1 17531241760267123571
13764800 53 18263093123416970961
14390081 3 18338509755557979408
15310529 11 15410900677479361242
15775835 57 18412259510865270770
16945 1 18261681453433914866
19837323 101 18268706113223245241
19973954 147 18411415094741669308
20645464 45 18130786746236897378
20653085 51 17416121672915608449
21028194 46 18046343028942029149
21524375 3 17685772420071858125
22802520 49 17986119508824133068
23235687 12 17989491844093513238
23402539 116 18197756968592596278
23557571 272 18273212036327566268
3248919 1 17458345225930245650
369184 2 18412819183632206987
5084963 1 18202563990400360438
8030462 33 18113617863537250286

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.57
1.54
1.26
2.89
0.85
0.06
0.1
0.05
-1.12
-0.21
0.14
-0.09
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.916

> <PUBCHEM_SHAPE_VOLUME>
132.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$