10353
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.5900    1.1768   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -0.0085   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1805   -1.2601    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    1.2642    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -0.0007    0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6731   -1.2737   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    1.2508   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    0.0064   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -0.0153   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081   -1.2209   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.0811    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -0.0193   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3279    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.1720   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    2.1552   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    1.3783    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    0.0268    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.3758   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.1559    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    2.1514    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.2979   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.8776    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -0.0429   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.8916    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.1027   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.1475   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.3385   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    1.0138    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.0901    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.7678    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    1.1270   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10353

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000287100000003

>  <PUBCHEM_MMFF94_ENERGY>
23.6055

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410862061946543935
10857977 72 18411974784740813265
12032990 46 18410020931309387307
12524768 44 18337110167297088068
12932764 1 17275101743110023845
14325111 11 18410577271128603693
14993402 34 18186807980184188245
15775835 57 18411704309017085505
16945 1 18334853892349039375
20201158 50 18201160966292447382
21040471 1 18339638940982824208
23235685 24 18411698798547683965
23552423 10 18334014982120232622
2748010 2 18122342376723940357
3248919 1 18411130355315292783
3286 77 17346593041341251259
369184 2 17060331925022259267
5084963 1 18271247114448563248
528886 8 18411420647786048026
7364860 26 18341896320592289580
8030462 33 16733268954129859872

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.01
1.43
0.9
1.92
0.03
0.26
0.23
-0.08
-0.09
-0.16
-0.55
-0.04
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.686

>  <PUBCHEM_SHAPE_VOLUME>
133.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
