29746
 OpenBabel05082101303D

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.1598   -0.7644   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.9252    0.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0566   -0.5602   -0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4485   -0.8358    0.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6347    1.8919   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.1582   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -1.5452    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.3399    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.3299   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    0.1733    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -1.2744   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.2944    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -2.1329    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.9631    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    2.8313    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.1809   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    1.0675   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    2.1823   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.5064    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -2.5759    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -0.0278    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.8821    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    2.1601   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.8389   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.3359   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.3652    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -1.9403    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -1.5217   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    1.2816    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    2.3068    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.6196    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.3337    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -2.9966    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -2.0703   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456   -1.7174   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  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 12  1  1  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29746

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
35 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000743200000001

>  <PUBCHEM_MMFF94_ENERGY>
42.9262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15236357188020565633
12491281 212 18040722501721104357
12524768 44 18339358548338138470
13024252 1 15722513087603140098
14128692 85 18410572872776059503
15001771 113 18340211778051174866
15076042 46 17987514801827467602
15219459 52 18334577893265720646
15557651 10 17625551455090016865
15775835 57 18262810690514769252
16945 1 18336546130817180589
17990270 104 18408038515669904658
20511035 2 18272076189186710831
21501502 16 18408884074851074487
22344851 341 18197218272293043632
2334 1 18336262362248806075
23419403 2 17334437880325102656
23552423 10 18334012787207295530
23559900 14 17691397513640090618
241688 4 18048598114500310336
2748010 2 18263637364349958271
5084963 1 17982723082924790794
528886 8 18044931522194331632
63268167 104 18335986393430841960
68250623 7 18409731759381841703
7364860 26 18413106169489632810

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.41
2.13
1.09
0.59
0.29
0.16
0.53
-0.13
-0.56
-0.04
-0.01
-0.24
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.815

>  <PUBCHEM_SHAPE_VOLUME>
150.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
