13894537
  -OEChem-12061804013D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.5694    0.2303    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.7601   -0.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2880    0.7439   -0.5340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7416    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.3458    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.4307   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.2476    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -2.4583    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.7129   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -1.5538   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.6799    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.3388    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.0892   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.8424    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -1.4631   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.2438   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.2292   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.5114    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.2959    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.3397    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.3879    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.1980    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.3471   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.3174   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.4236   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.0551    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.9813   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.2411    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.5188    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.8126    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.2729    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.3276   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    1.9671   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.4872   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    3.1413   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.0106    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.0316   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.4643   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.8644   -1.6787 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13894537

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.28
11 0.14
12 0.14
13 0.14
14 -0.29
15 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
36 0.15
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 1 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00D4038900000001

> <PUBCHEM_MMFF94_ENERGY>
43.0463

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 18114474352888072474
11132069 177 18341314653118333250
12011746 2 18337380570296463686
12382932 28 18339635749848672840
12524768 44 18341048519163767671
12696612 119 18261673765537303178
13172582 1 18335132102981748248
13380535 76 18268981141216596307
14181834 199 18411408518771972165
14251717 144 18340473513738092231
14817 1 12266603825291657148
15775835 57 18270110348285258184
15852999 172 18197194035676352745
15881359 60 17761440999252383660
16945 1 18271240500193795587
18219364 16 18335706026866891235
18981168 100 17913800406833099755
20201158 50 18337664235284599531
20511035 2 18194672903069752050
20645476 183 17897730005132205220
21501502 16 18190461764866515363
22721475 48 18339362937963279752
2334 1 18193559093295608339
23419403 2 15945918440003713022
2748010 2 18337398252429193607
42630746 31 18412537726663482159
528862 383 18335134306410760281
63268167 104 18343014463339562579
7364860 26 18060420205166492116
7832392 63 17699290962848271017
81228 2 17612029278724006848

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.66
2.46
1.33
2.92
0.44
-0.14
-0.78
0.36
-1.36
-0.36
-0.24
-0.18
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.413

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$