184493
 OpenBabel05082101313D

 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.0195    1.3241    1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.4927    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    1.1208    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.0248    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.1666   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.0563   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.8578   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -2.1397   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    0.6989   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    2.3510   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    1.7100    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.3339    1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.3424    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    0.1062   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.7846   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.3532    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.7798   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.9272   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -3.0588   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.1350   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.4395   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -2.9089   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -2.5130   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.2575   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.7637   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    3.0994   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.8591   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    2.0596   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    2.5422    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    0.9650    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    2.1029    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -1.2234    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.6809    2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -2.3692    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -2.1190    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.5161    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -1.8354    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    2.2400    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.8489   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387    0.3366   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.7899   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
184493

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
10
4
9
5
8
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 -0.29
15 -0.3
2 0.28
38 0.4
39 0.15
40 0.15
41 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 15 hydrophobe
3 3 10 11 hydrophobe
3 4 12 13 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0002D0AD00000003

>  <PUBCHEM_MMFF94_ENERGY>
89.6095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18193549189116692380
12326174 3 18265310851122740849
12423570 1 12739515123417023170
12716301 132 17749394801276706537
13024252 1 16378557930439170584
13898156 1 15481853257941428971
144361 1 17829628484022029864
14614273 12 17263285532354491780
14761567 1 17972902270767266694
14817 1 17535464052216039546
15557651 10 17603876546074549573
15775835 57 17676203567605728388
15852999 172 18127108987042199696
15881359 60 17978225285640241319
16945 1 18265354844456935998
20511035 2 18193544795539254176
21922407 69 15338576997617309406
21947302 44 18408316705070305183
22112679 90 17692527810706318291
22344851 341 18261663870080599859
22802520 49 18261120698472506551
23419403 2 17829374333484974770
23559900 14 18187367606835378486
241688 4 17907298754212631692
25 1 18335707104719118189
2748010 2 18194975251276265444
3060560 45 18267565949935676679
5084963 1 18115599273420870522
528886 8 18201992214241634327
5337951 7 18410015420528528749
535629 181 17693956102027979110

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
3.41
2.41
1.63
2.13
0.16
0.47
-0.86
-0.95
-0.86
-0.01
-0.27
0.2
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.086

>  <PUBCHEM_SHAPE_VOLUME>
180

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
