61362
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.5734   -2.1121    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.2598   -0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1182    0.2442    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.4231    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.4407   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.0525    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.0899   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.9084   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    1.5774   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.0549    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.0929   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.3649   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    0.0937    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    2.3914    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    1.3474    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    1.7855   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    2.1683    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -1.8396    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794   -0.6945   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -1.0858   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    2.3858    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    1.5186    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.8637   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -2.0182    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    0.6607    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.9185   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.5536   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61362

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
2 0.06
24 0.15
5 0.14
6 0.49
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
6 2 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000EFB200000004

>  <PUBCHEM_MMFF94_ENERGY>
18.3458

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335140907923343093
11206711 2 18264775358890098436
11471102 20 18410851053982489061
12032990 46 18410582790193376931
12897270 3 18409165476544335301
13380535 76 18340203111266068292
13897977 150 18339921644378509101
14325111 11 18410574002447566261
15775835 57 18342740757758353509
16945 1 18337106761419703291
17844478 74 18186530890706846049
19021347 11 18335700477447618538
193761 8 17762336916403093497
20201158 50 18412826863060131926
20645476 183 17677910087294056486
20871998 184 17982459496355414982
21028194 46 18259705575214633212
21040471 1 18337953505874748698
21501502 16 18120653522484390833
23235685 24 18336259119775422345
23402655 69 18267848507909154413
23463225 33 18335135354451397762
23552423 10 18336548218176600174
2748010 2 18265900335400096975
369184 2 18342175587285715153
5084963 1 18201439142839509832
528886 8 18411132580071344529
53812653 166 18270959175525252713
63268167 104 18271529779173530073
7364860 26 18343864420736236688

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.79
1.81
0.65
0.93
0.17
-0.01
-0.57
-0.36
-0.58
0.09
-0.04
-0.02
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.982

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
