122594
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.2743    1.5250    0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -1.0707    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137    0.6687    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.7426   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    0.4290    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.8433    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.5370   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.0227   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -2.0444    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    1.2976   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.1902   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -0.0424    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    1.6395    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.9192   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075    1.5896   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -0.7017   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -1.4049   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -0.4531   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -1.8974    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -2.5041   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.7945    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.1815   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135    0.2456   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    0.2710    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -1.2578   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122594

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.14
2 -0.62
22 0.15
3 0.14
5 0.17
6 0.17
8 0.17
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
6 1 2 5 6 8 10 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>
0001DEE200000006

>  <PUBCHEM_MMFF94_ENERGY>
28.2276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18119820345825908334
12138202 97 18040436624176185458
12423570 1 17255962793171077144
12897270 3 18336817646091851101
14128692 85 17917985109612862397
14911166 2 18409172095299889732
15310529 11 16443069395702642800
15775835 57 18335136449794620077
16945 1 18408045104355348232
18185500 45 18053091835924549851
20653085 51 17822009864879385765
21040471 1 18408044030455268744
21293036 1 18407761443029228868
23235685 24 18408608036902111976
23388829 49 17757532080675985714
23402539 116 18341608166856829956
23402655 69 18265321812697516845
23552423 10 18044103577512429498
23559900 14 18411428315521054998
25 1 18116147779884701941
2748010 2 18122635104509756528
5084963 1 18343297076440609857
528886 8 18336546027848832953
63268167 104 18339358557070270585

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.42
1.62
0.93
1.09
0.42
0.12
-0.29
1.56
-0.2
-0.27
-0.5
0.07
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.771

>  <PUBCHEM_SHAPE_VOLUME>
126.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
