61914
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.2005   -0.7302    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.1970   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -0.0739    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -0.5817    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.4292    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -0.8331   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    0.0145   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -0.3227   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.4776    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5767    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.2662    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.6603    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.0772    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    1.6953   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    1.7987    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.9791    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.5908   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.9155   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -0.5903   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -0.0830   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    2.0527   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    1.9488   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    1.5834    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -0.0463   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.6336   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.5359    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61914

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
17
6
18
13
9
10
8
15
12
19
5
16
1
4
14
11
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F1DA00000006

>  <PUBCHEM_MMFF94_ENERGY>
15.2115

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660365925839119769
11062470 55 12540692626152078638
12162725 195 18412546517659885105
12932764 1 18343312473755772307
14325111 11 18413109472024084360
14390081 3 18410858775974984665
15310529 11 17988922305507240103
15775835 57 17988370380619271480
19973954 147 18410581711861349057
20653085 51 18200327536647183857
20711983 171 18272097084129077621
21028194 46 17561083618004110550
21293036 1 14907889462469757081
23402539 116 18201148889514031765
29004967 10 7925629981824971710
3248919 1 18040438814799046722
369184 2 18410296930038966579
5084963 1 17775569753433422099
57812782 119 18060135448718638219

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.49
1.25
0.92
1.71
0.51
-0.07
-0.22
0.17
-0.12
0.05
-0.29
-0.07
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.164

>  <PUBCHEM_SHAPE_VOLUME>
123.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
