5463804
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -1.5682    2.3061   -1.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.0256    0.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5072   -0.0334    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.0616    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    0.0456    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -1.0869   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.2814    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.1329    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.3057   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -1.3076   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.1066   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -0.1136   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.0378   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    0.8176    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.9210    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.8908    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.8698    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188    0.1479    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.0868   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.2180    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.0892    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.2576   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    2.0361   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -0.1340   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -2.7583   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -2.1296   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463804

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.3
19 0.15
2 0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.29
7 -0.15
8 -0.15
9 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 5 hydrophobe
6 4 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00535EFC00000003

>  <PUBCHEM_MMFF94_ENERGY>
32.2485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17970618607076340570
10922523 26 18264492793323893222
12423570 1 15958356660834022768
12897270 3 18337663238857448550
12932764 1 18411419497024846298
13299463 15 18341044215669639250
13380535 239 18268412685083355764
14115302 16 17703517626873037811
15310529 11 18188214203874243683
15775835 57 18341623632691112860
16945 1 18187078494478277378
17844478 74 18114479893411663433
18522851 268 18341891887763813550
19422 9 18059583541163350527
21501502 16 18343020029559350554
21524375 3 17465646902346387677
22802520 49 18115311046961461172
23402539 116 17967526917559115360
23419403 2 13926297252685354809
2748010 2 18263359205278196388
45790113 53 18267308616685397027
74978 22 17917991667806397049
8030462 33 17676759903415060978

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.13
1.94
1.12
1.54
0.07
0.1
-0.71
-0.56
-0.73
-0.75
-0.59
0.07
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.069

>  <PUBCHEM_SHAPE_VOLUME>
149.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
