61385
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.6701   -1.2093   -0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.0586   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.0038   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.2687    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -1.2284    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.0000   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.2053   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.1668    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.2070    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0584    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.1290   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.8908   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    0.8557   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    1.1907    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    2.1967    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    1.3557    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -1.2573    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -1.3092    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -2.1128    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.1556   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.0896    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -2.1876    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.1125    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61385

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
6 0.17
7 -0.15
8 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EFC900000002

>  <PUBCHEM_MMFF94_ENERGY>
20.5878

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339084899028984177
12423570 1 8925053096210380060
12696612 119 18341891952288952144
12932764 1 18411423916245480957
15076042 46 18265332811401340624
15775835 57 18409455760467315240
16945 1 18261116330422103741
19973954 147 18131638871806306608
20645464 45 18060139838375655398
20653085 51 10951782909744296727
21040471 1 18193573185204502669
22445834 79 18114741534208464602
23552423 10 18042133204982454399
29004967 10 14996285846372265276
369184 2 18412258441460637825
5084963 1 17968383337990091653

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.04
1.48
0.96
0.34
0.02
0.08
0.09
-1.06
-0.04
-0.22
0.34
-0.04
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.17

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
