107166
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.4546    0.2563    1.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -0.6778   -0.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9577    0.6554   -0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4198   -0.3582   -0.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604    0.8141   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4842    0.4614   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    1.6336    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.4982    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    2.0072    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -1.4914   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -0.4276    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -1.7242    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.5492   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.1135    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    1.3304   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -0.1355   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    1.8171    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.1379   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.1607   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.2261    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    2.5781    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -0.9953    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -2.4859    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    2.5722   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.6885    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -1.5035   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -2.4997   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -0.6666    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.1274    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -2.4110    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -2.2301    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -2.2820   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -2.1439   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.9308   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.7312    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.2052    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.7094   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    2.1419   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    0.5631   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.2076   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -0.0080   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    0.3611   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    2.5334   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    1.6934    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    2.2643    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  6  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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 12  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
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107166

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
14 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 6 16 17 hydrophobe
5 1 4 5 10 14 rings
6 2 3 4 5 7 9 rings
6 2 3 6 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001A29E00000008

>  <PUBCHEM_MMFF94_ENERGY>
75.8116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.584

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18199454503150811751
10863032 1 18113623403976250208
10948715 1 18260838145543517428
11132069 177 18199741445309861721
12138202 97 18041553758376303103
12382932 28 18409447024699027128
12423570 1 15172994574910864220
12491281 212 17846224323685118705
13140716 1 18267870475538004769
13172582 1 18202283601897251966
13221675 6 18339650056722345612
13464514 151 17466204354899893525
13538477 17 18186239550063532434
13571099 22 18408316666331216366
13581323 91 17022629658589729953
14223421 5 18044383952576819834
14993402 34 17988640826209325205
15076042 46 18338239271455333360
15219456 202 18336277794082163874
15309172 13 17988935482382592799
15775835 57 17988926677778841581
15881359 60 18202282549883692971
16945 1 18341051929441413345
17990270 104 18411426119685126936
18186145 218 18187927218686542437
192875 21 18268691888381270741
20511035 2 18412547625782442612
21501502 16 18334577974885949491
2334 1 18340772554677752436
23419403 2 16671883542596205047
23493267 7 18335436663650410724
23559900 14 18336271129248059894
25 1 18191588554042656413
2748010 2 18199755756082921884
296302 2 18259985976470839701
3286 77 16773221891105721730
53812654 25 18130488804265864164
598444 67 18041280942016659875
63268167 104 18343301470134079385
74978 22 18187367622886255803

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.12
2.11
1.33
0.16
0.28
0.16
0.92
-0.08
-0.1
-0.16
0.27
-0.51
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.411

>  <PUBCHEM_SHAPE_VOLUME>
196.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
