7128
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.5510    1.7547   -0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -0.6799   -0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.5377    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.5973   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.6245   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    0.6406   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.7597    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.8029   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.4926    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.5141   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.4437    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    0.5135    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -0.5665    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.6131   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -2.6889    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -2.7582   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.3612    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    1.3906   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    3.5008    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    2.0592    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339    2.3588    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    0.5833   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.3756    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.3933    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.0505    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.5690    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.0104    0.4496 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  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  3  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 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
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7128

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.29
11 0.28
12 0.14
13 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
3 0.03
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001BD800000004

>  <PUBCHEM_MMFF94_ENERGY>
54.5072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342453785371203546
12346645 44 18411419471096884362
12390115 104 18200612297179430696
12932764 1 17418077815912781926
13024252 1 11963381942802124303
13140716 1 18120940769654638882
13214271 11 18409731789858322839
13380535 21 18124322609702306991
14325111 11 18337669720453546166
14614273 12 18115017503073791285
14648413 74 17836929992829095071
15042514 8 18264771145870819138
15219456 202 18059018272338968470
16945 1 18341037592777516167
18186145 218 16558739123215503306
193761 8 18050003290339885575
20510252 161 18343022172748038088
20645477 56 18343017831163673664
21501502 16 18266734671420532099
2334 1 17761490696029036230
23402539 116 18341040908492204142
23559900 14 18201435815295052542
2748010 2 18194401087179331527
43471831 8 18261390005765202426
53655031 270 18408042922469750763
53812653 8 18410007728194758674
6333449 129 18411413990803147060

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.66
2
0.73
6.45
0.66
0.03
1.19
0.8
-1.42
0.16
-0.22
0.06
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.789

>  <PUBCHEM_SHAPE_VOLUME>
150.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
