102579
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.0918    0.0781    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.8072   -0.6998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1880    0.7720   -0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3938   -0.8362    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.4948   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    1.6138    0.3310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -1.6062    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -0.8594    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6738    0.6355   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3818   -1.6330   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.3283   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4603   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993   -1.9280   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -0.7367    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    2.6913    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -1.6674    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -1.2236   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.1895   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    1.1917   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.3901   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    1.0041    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -2.6449    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.2823    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    1.0562   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -2.6848   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -1.3279   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.8724    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    3.0907   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.8559   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    2.1396   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -1.7073    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -2.8969    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -2.0431   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.6972    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.5007    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0150    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    2.2545    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    3.3588    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    3.3017    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.0502    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -2.4437    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.1530   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  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  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 24  1  1  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
63
29
30
45
49
5
55
15
24
25
38
64
28
18
52
21
44
27
33
42
57
16
34
31
39
53
32
17
47
13
37
23
11
22
8
26
62
59
40
41
54
50
36
7
43
9
56
4
6
35
58
51
3
19
1
2
61
20
46
48
60
10
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
10 0.09
12 0.09
16 0.09
24 0.1
8 -0.04
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 13 14 hydrophobe
4 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
000190B30000001D

>  <PUBCHEM_MMFF94_ENERGY>
57.6631

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18270694077417122900
10618630 7 18411417319281235292
10967382 1 18122624126209364175
10980938 120 18194969766587204143
11086676 242 18337973236770001032
12382932 28 18343865511040706009
12696612 119 18409738352193584038
13140716 1 18410856529659518777
14251717 144 18195241350655613623
14817 1 13943380575178046081
15001771 113 18409733949783793532
15076042 46 18341896255635010724
15375462 189 18265909127329942825
15375462 478 18341602707605477526
15775835 57 18050010196457114397
16945 1 18270688571105220471
17990270 104 18261671562219060836
18981168 100 15122678981519800049
20201158 50 18260826046298819747
20525323 117 18199743652790923191
20559304 39 18337389465020824286
20645477 70 18118111705294492583
21501502 16 18335424612193698493
22721475 48 18408608062677067039
22802520 49 17840881672137296814
2334 1 18409733954257875148
23388829 49 18341333391570275453
23402539 116 18269536269997953983
23419403 2 17833221537840665100
23463225 33 18409729590291384671
23559900 14 17911230625907728046
2748010 2 18410851019432690900
2897 32 18265053720163387748
3286 77 17489860561908343482
528862 383 18046343303777504325
7364860 26 18267302226021967452
81228 2 18194124014602082321
8809292 202 18187928326624788650

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.06
2.71
1.08
0.99
1.14
0.19
-2.61
0.37
-0.2
0.19
-0.26
0.08
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.029

>  <PUBCHEM_SHAPE_VOLUME>
189.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
