3284
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -1.1472    0.5172   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -0.0869    1.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    0.9072   -0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.0225   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.7950    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.2298   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.5122    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -0.0514   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.7467    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -1.4122   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    0.4004    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -2.5804    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.5878    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.8723    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.2657   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.3958   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.5214    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    1.1591    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.2014   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -1.1223   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.8154    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    0.4725    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.6166    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    1.3006   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.9038   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  3  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3284

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
1
9
6
7
5
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.2
11 0.78
12 -0.18
2 -0.57
23 0.18
24 0.37
25 0.37
3 -0.8
4 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00000CD400000001

>  <PUBCHEM_MMFF94_ENERGY>
20.157

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264203625718305823
10219947 1 18040711433458332061
12138202 97 18129662035956959110
12423570 1 8130490670595502834
14993402 34 18040712610173785423
15775835 57 18413099554907720071
16945 1 17275108310130954008
18186145 218 18201731625675105292
20653085 51 15913060857762251928
21040471 1 18409168830840031406
21930827 45 18270119153100044682
23419403 2 11003961162017112838
2748010 2 17200509916857758840
276578 36 18409731725006272787
5084963 1 18131631213916450013
528862 383 18116701929181420458
59915604 170 17060047185749175569
63268167 104 17275389780707306608
68419 9 17534625112032828838
81228 2 17979075216855941283

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.97
1.59
1.28
0.96
1.48
0
-1.68
-0.24
0.36
0.29
-0.42
-0.19
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.132

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
