15219341
 OpenBabel05082101323D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -2.4211    0.3450    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.1758    0.8118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1419   -1.1797    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7038    0.6384   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -0.4091   -0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8923   -0.8394    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    0.8028    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4453   -2.3245   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.0562    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.7733   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -0.0441   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.3132   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.6701   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.5437    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -1.6595    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.0710   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.6369    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.2885    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.1039    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    1.4890    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -2.0300   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -3.1097   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -2.8034   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    2.6239    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    2.0147    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    2.6255   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -0.1452   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    1.4558   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.3286   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.4768   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -1.0819   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.0289    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -2.1111   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -1.7850   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.7655   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    1.1624   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.5758    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.9762   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.1281    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  1  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15219341

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00E83A8D0000000D

>  <PUBCHEM_MMFF94_ENERGY>
65.9276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.78

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17534334544578801416
12326174 3 17896324614523782954
12423570 1 11811897750672086075
12491281 212 18267599072713017116
12808571 1 17387439962822054852
12932764 1 18335422374046459537
13839132 238 18269552921971139236
14817 1 10942952650267818326
15775835 57 18408042918069574277
16945 1 18200597969083491820
17834069 17 17096382802257076039
18186145 218 17988374718963274388
19837323 101 18055094278099747955
20082192 1 18339920407670430115
20511035 2 17677878063748781196
20653085 51 18268165290967628696
21028194 46 18336558186806178721
21130352 189 17689152314420064135
22344851 262 18052790603955904683
22802520 49 17986132900410972670
230 275 17988918912520123121
23402539 116 17841982579396971718
23419403 2 15593951732774221334
23557571 272 17479748555473321990
23559900 14 17703795795874969382
2748010 2 18339923817563389253
305870 269 18408319982341309522
353137 74 18051403269289488749
430814 3 17459489907576008540
5084963 1 17846498174799453774
528886 8 18341619166036076734
8030462 33 18040427819587790925
81228 2 17763753486637833786

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.15
2.04
1.44
0.94
0.15
0.31
-1.24
0
0.09
-0.28
-0.27
0.14
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.007

>  <PUBCHEM_SHAPE_VOLUME>
166.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
