15559495
  -OEChem-12061804013D

 39 39  0     0  0  0  0  0  0999 V2000
    1.4507   -1.3570    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.1133    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.2500   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.0674    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -1.7965   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.6777    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537   -0.7833    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    1.4639   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    0.5696   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    1.6174    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -1.5337    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -1.5611   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.0965   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.3535   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.0293   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.7805    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.4406    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -3.2758    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.3094   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    1.8987    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    0.5583    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    0.7144    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.1720    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.8317   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.2551    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    2.2237   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.7598    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -1.2433   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -2.4853   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.7915   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    2.8092   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    1.3316   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    2.6388   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.0485   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.2870   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730   -1.4032   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    2.2949   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.2417   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    2.7168    0.2597 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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>
15559495

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
7
5
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 -0.29
11 -0.29
12 0.14
13 0.14
14 0.14
15 0.14
2 -0.28
26 0.15
27 0.15
3 0.14
4 0.28
5 -0.28
6 0.14
7 0.14
8 -0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 9 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00ED6B4700000002

> <PUBCHEM_MMFF94_ENERGY>
28.9507

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18190742135946914722
10922523 26 18272378585424107942
11132069 177 18340769341999562665
12011746 2 18410298012618787943
13221675 6 18409732897495473306
13897977 150 18265051332346245705
14251711 518 18339349863998616634
14251745 187 17407959250952553648
14251751 93 18408325462825100428
14386348 128 18341617026788948600
14614273 12 18335132124430360185
15775835 57 18341057384049840529
15881359 60 18195498516132837259
16945 1 18193276286678335762
17990270 104 18050284760984394051
18186145 218 18341903974108115952
18981168 100 18041824173711837484
20511035 2 18052514613457336923
20645476 183 18187362090968424034
21296965 12 18335984177470199903
21501502 16 18265048042538128915
22802520 49 18126296461103265418
22889148 1 18058431257351355157
2334 1 18267018534710237352
23559900 14 18131071520676841240
238 59 17976790157010597757
241688 4 16180169216181142827
2748010 2 18411979122372887104
3060560 45 18194393399383213124
353137 74 18046056322937725576
57483677 51 18265334993229117123
81228 2 17981594176409024251
90525 40 18411702067017887196

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.71
2.67
1.26
1.91
0.06
0.35
-1.44
0.41
-0.46
0.53
-0.38
0.17
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.296

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$