521185
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -1.4817   -0.1748    2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.7312    0.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3031    0.7435   -0.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054   -1.2097    0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1320    1.1880    0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7551   -0.0665    0.8655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6094   -1.1872   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    1.1880    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.0078   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.2002   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.3910   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.1706   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -2.5864    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    2.4361    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.4197   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.3886    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -0.8281    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    0.8699   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.0687    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.1494   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.2816   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    2.1606   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    1.2580    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.6256   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -1.8734   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    2.2815   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.5748   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    0.3014   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    0.1615   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -2.8207    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.6582    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -3.3660    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    3.2968    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    2.3076    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.6848    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.7346   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    1.2559   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -0.4127   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    0.4550    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -0.7152    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -1.2127    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -0.9132    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  1  0  0  0
  6 19  1  6  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  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
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521185

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 7 8 9 rings
8 2 3 4 5 6 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0007F3E100000003

>  <PUBCHEM_MMFF94_ENERGY>
95.4009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

>  <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 16806433713659381397
12138202 97 17968364689258092358
12423570 1 11906982494097817485
12932764 1 17895201034363133380
13024252 1 12901547944536660685
13299463 15 17916848201493765799
14817 1 12749853947470098253
15852999 172 18192687013239940646
15906896 17 18201167550777797401
16945 1 17916850344782712173
19837323 101 17916584211471497585
19868273 325 18338526351364508188
20511035 2 17692830193662849536
20525323 117 16988554740872449642
20653085 51 16661189378401728294
21524375 3 17624987036110600681
2306618 200 18113896091581917468
23402539 116 18198036158419748253
23419403 2 17765973370987035091
23559900 14 18338500969104619890
25 1 17681823008522070757
2748010 2 18054219101409504864
353137 74 18054202381239134317
369184 2 16515406265678155956
53812653 217 17988646229331099805
598444 67 17623051964354440823
74978 22 18259980466576171822
81228 2 18201718444330985129

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.19
2.08
1.68
4.59
0.12
0.13
-0.05
0.58
-1.25
-0.5
-0.75
-0.06
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
687.388

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
