61715
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0389    1.1979    0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0657   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.0010   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.0251   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    1.2710    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -1.2237    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -1.2266   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.1495   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.2177    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    0.0099    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.1507   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.8801   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    0.8631   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    1.1804    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    2.1993    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    1.3678    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -1.2510    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -1.3071    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -2.1075    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -2.1743   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670    2.1177   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -2.1424    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.0712    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  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  2  0  0  0  0
  7 20  1  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>
61715

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.16
20 0.15
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
7 -0.15
8 0.16
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 1 4 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F11300000002

>  <PUBCHEM_MMFF94_ENERGY>
21.9629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339084907587218281
12696612 119 18341891960884141992
12932764 1 18411986870483378542
15076042 46 18337671889016411328
15310529 11 11314030170999739410
15775835 57 18409737239749497224
16945 1 18261397809672617725
19973954 147 18131075930463886408
20645464 45 18060421321958183382
20653085 51 10951784013519295287
21040471 1 18265630783521521685
22445834 79 18114740439012929106
23552423 10 18042132109755276911
29004967 10 14851606608852400876
369184 2 18412258450029486415
5084963 1 17968382247057803508

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.02
1.48
0.96
0.33
0.02
0.09
0.07
-1.07
-0.03
-0.22
0.34
-0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.832

>  <PUBCHEM_SHAPE_VOLUME>
118

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
