8680
  -OEChem-10101915473D

 24 24  0     1  0  0  0  0  0999 V2000
    1.4771   -0.6514    0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.5482   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.2877    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -1.7943   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.6515    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.6779   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.9323    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    1.0122   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -0.5982    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.3741   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.0121    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.9615   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.1872   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.4977   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.0980   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -2.6733   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    2.4221    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.1394    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    1.2565    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    1.1779   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.6918    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    1.7645   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.0956    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    0.6331   -0.1384 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 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8680

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000021E800000001

> <PUBCHEM_MMFF94_ENERGY>
22.7819

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822013159187808513
12326174 3 17775294824461663438
12423570 1 11057866523196522419
12524768 44 18334576823924404503
12932741 1 18334577897592369063
12932764 1 18411987957215774823
13839132 238 18187359883387038444
15219456 202 18408606946275739830
15310529 11 17561361768881764993
16945 1 18341333370042561385
18380122 1 18263649617912863203
19973954 147 18339081488550956304
20201158 50 18337953389821188294
20645464 45 18261106365886948009
20653085 51 18057323886297618609
20711978 78 18272653411422023462
21040471 1 17314508119706501943
23211744 41 18335132133109972282
23552423 10 17095532742372419995
2748010 2 18113902628537907687
29004967 10 18201439116932692266
369184 2 15430025591375579053
5084963 1 17895764980184562399

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.88
1.58
1.08
0.18
0.1
0.01
-0.66
0.28
-0.94
-0.05
0.07
-0.03
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.178

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$