106216
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.4171    2.2839    0.6798 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -1.4971   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.9959    0.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.5962    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.3944    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -1.5774    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.0455   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.8266    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -1.3279   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.1035   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076    2.4355   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.3065    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -2.5780    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -1.6700    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.2387    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.3378   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -1.1199   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -2.0276   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -2.2108   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.0316   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.9511   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    3.5001   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    2.0475   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106216

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
4
2
5
7
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.33
10 0.16
11 0.23
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.14
5 0.17
8 0.41
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
6 2 3 5 8 9 10 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>
00019EE800000004

>  <PUBCHEM_MMFF94_ENERGY>
32.9321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411708668683301852
12423570 1 13636134660872679922
16945 1 18335420209630738754
20645476 183 17104853165260742590
21040471 1 17835808491179441840
21061003 4 18120671367836194131
241688 4 18342453793871337691
2748010 2 18341328989287014056
29004967 10 18266186199938983362
5084963 1 17483957451466454307
81228 2 18409449150544620041

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.26
3.12
2.58
1.03
1.14
1.38
0.04
-0.79
-0.4
-1.29
0.1
-0.64
-0.18
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.773

>  <PUBCHEM_SHAPE_VOLUME>
136.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
