16800
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.4714   -0.0890   -1.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -1.4207   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.1628    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -1.8669    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.0251    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -0.8637    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.2865    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -0.8044    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    0.1310    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.8083   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.9565   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -1.2592   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -2.2342   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.3548    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.0734   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -2.0747    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.8062   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.9186    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.2526   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    2.5663    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    3.1226    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.1462    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.4545    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.2166    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.4286   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.6931   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16800

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
36
31
24
16
30
34
2
10
11
15
27
33
28
6
35
12
14
13
4
22
20
29
26
32
3
8
25
17
19
7
5
23
21
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
11 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
4 0.14
6 0.17
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
4 2 3 4 5 hydrophobe
6 1 6 8 9 10 11 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>
000041A000000024

>  <PUBCHEM_MMFF94_ENERGY>
33.053

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17385736798052012491
15775835 57 17917149506334865184
16945 1 18339642231017586631
17357990 137 16916527859903056192
17834069 17 18270694184611704001
19973954 147 18411705352683738409
20201158 50 18262799549443209426
20645464 45 18260260858767521208
20653085 51 17561094625868309001
23388829 49 17471586893566581739
25610 171 17240205430341295577
2748010 2 18334298716064845470
369184 2 18413388756667687795
5084963 1 18131062757704087987
53812653 166 17896885352758677765
63268167 104 18272651203877417920

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.83
1.98
1.06
0
0.36
-0.06
1.18
0.46
1.34
0.23
-0.43
0.08
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.235

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
