62583
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.0936    0.3096    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.5042    0.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.0094   -0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3640   -1.6596    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -1.8158    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -1.1918   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.3057   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.1643   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    1.1493   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.2590    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    1.3846    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.9284   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.9424   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.4528    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -2.7484    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.8357   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.8915    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -1.7284    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -1.4805   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.5852    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.5153   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -1.7679   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.1540   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894    2.1370   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.7474   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.2988    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    0.9482   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701    0.9528   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    0.3924   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    1.9591   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
39
12
10
38
7
13
41
14
24
37
2
31
8
40
27
5
32
3
16
20
17
30
21
15
36
6
33
28
4
29
23
11
34
9
19
35
18
25
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
7 1 3 4 6 7 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F47700000027

>  <PUBCHEM_MMFF94_ENERGY>
27.4993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411695525861712776
12897270 3 18340205198203618262
13897977 150 18411414037842045908
14325111 11 18408602535265140670
14614273 12 18187639180788696526
15775835 57 18408890615927926332
16945 1 18051691044967625751
17846911 113 18411129260283203248
19973954 147 18196091045330970694
20201158 50 18410571811956171118
20588541 1 18336265742683681539
20828058 34 18408328782845454110
21501502 16 18340769217588137002
22802520 49 18057058925243411950
23402539 116 18341322384159757790
23552423 10 18190739739165480378
23557571 272 18200045039442136526
25610 137 18410860944928174721
2748010 2 17544466913664451339
353137 74 18336262345063694704
537710 114 18336551598368726741
6333449 129 18411417323470830926
7364860 26 18267581304523406594

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.93
2.23
0.74
2.87
0.39
-0.04
0.45
-0.74
-0.28
0.24
-0.05
0.06
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.388

>  <PUBCHEM_SHAPE_VOLUME>
141.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
