5354776
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -3.6828    0.4234    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.7949    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1328   -0.9424    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    1.3324    0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6231    0.3672    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.1437   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    0.5303    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.3034   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -1.7800    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -1.5714   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    1.0451   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.2304   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -1.7155    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    2.3293    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    0.6875    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    0.1664    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -0.6409   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.1421   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    2.0060   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    1.5470   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -2.7403    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.2834    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -2.0176    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.9692   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.8616   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -2.4220   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    2.1216   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -0.8351   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.6068   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -0.0574    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  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 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  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
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354776

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.29
12 0.42
27 0.15
3 0.14
30 0.4
4 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B51800000001

>  <PUBCHEM_MMFF94_ENERGY>
41.0377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17460578445462194803
12423570 1 9073138767072067520
13024252 1 16520770985227368308
13380536 305 18335426767866575204
15775835 57 18341609334771566101
16945 1 18334569127216324938
20511035 2 18340483486393716470
21040471 1 18338226154546044520
23235685 24 18410011039545985077
241688 4 17476087830203127682
2748010 2 18194406825297654820
29004967 10 12247669504563414308
5084963 1 18338229367070857561
528886 8 17989204832714067119
5337951 7 18341619217274867474
68250623 7 17969514886153546450

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.64
1.66
1.2
2.9
0.4
0.02
-1.05
-0.17
-0.05
-0.03
-0.31
0.28
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.764

>  <PUBCHEM_SHAPE_VOLUME>
142.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
