70962
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.3298   -2.0395    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    0.2528   -0.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1728    1.4484    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    0.1761   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5634    1.4759   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.1995    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -1.0401   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.0314   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.0262    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.5109    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -0.9787   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.3493   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4322    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    2.3925   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.2260   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    1.6407   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    2.3307   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.0554    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.9706   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -1.0401   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    0.8979    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -0.0834    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.8576    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.7880   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    1.4253    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    2.3360    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -1.0903   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888   -0.8316    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -1.9286    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70962

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001153200000004

>  <PUBCHEM_MMFF94_ENERGY>
19.1729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412822499415407873
12382932 28 18341890749397247185
12423570 1 8066024474419316428
12932764 1 17060341833406355253
14325111 11 18411140246598757605
15310529 11 16515684446578565532
15775835 57 18041002838304511404
16945 1 18340772662051616671
17990270 104 18410301319295121996
19973954 147 18412272739454369005
20653091 64 18041560363962177224
21028194 46 18202003252339090514
21040471 1 18411707611894395948
23235685 24 18412826884883141060
23380061 330 18411974771581591607
23402655 69 18269545045518310909
23552423 10 18336555936280258527
241688 4 17907310857609735536
2748010 2 18340213972821849647
5084963 1 18201447981686948089
528886 8 18339081492935412545
53812653 166 18342456984974159169
63268167 104 18271536285991000081
66348 1 17617946828898016917

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.18
1.8
0.86
1
0.11
0.1
-0.46
0.59
0.42
-0.04
-0.45
0.01
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.737

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
