12464557
  -OEChem-12292206233D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.5614   -1.6231    0.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.3320    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.4249    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.6742   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.7129   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.9754   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.5345   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.5837   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268    2.8963    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.6828   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -1.7211    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    0.6516    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -1.0266    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.7465   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.0841   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.8461   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    2.4855   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    1.3655   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.4475    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -1.2324    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.8708   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    3.1267    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    3.8405    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    2.4472    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.8145   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -2.6906    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  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  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 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 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12464557

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
12
13
11
2
9
7
8
3
10
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
11 0.16
18 0.15
2 0.14
25 0.15
26 0.15
3 0.17
4 -0.14
6 0.14
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
6 1 3 4 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00BE31AD00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3767

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17475798027137318868
100427 49 18338793532515893361
12423570 1 12204393139422027249
12716758 59 17981325595325159950
12897270 3 18410011009845230470
13024252 1 17749116551693990071
14128692 85 18188495786219738623
14614273 12 17898566467150830908
14911166 2 18334846226191326975
161256 15 17901951064799754383
16945 1 17894903023319292879
19837323 101 18051985714131121688
20711985 344 18269550538042425776
22213442 358 18268147746026296126
22802520 49 17984714311499743310
228727 97 18041003912462995418
23402539 116 18339631244786688446
23552423 10 17825105067399900391
23557571 272 18341623603080048662
23559900 14 18338790123298355978
2748010 2 17827628472740688839
353137 74 18117837707370131628
4663303 62 18054785358366619856
53812653 8 18048031874517862313
58734987 51 18341338824862225441
7364860 26 17981888858436615081
81228 2 18267315243914847928

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.11
2.43
0.82
3.68
1.98
0.02
-2.12
-0.77
-0.66
0.5
0.04
0.12
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.331

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$