23623651
 OpenBabel05082101323D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -0.7211   -0.9017    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -1.6496   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.4658    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4635    0.5927   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.9386   -0.7551 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2011   -0.2435   -0.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9397   -0.5650    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -1.2389   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -1.5384    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    1.7431    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    1.4385   -1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.1335    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -1.0471    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.3141    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.8489    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.3202   -0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    1.8945   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -1.3021   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.4745   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -0.0956    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -1.0801    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -2.2827   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -1.0375   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -2.5608    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -1.5639    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    2.2243    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    2.4636    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    1.5375    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    2.4982   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.3481   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656    1.1639   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    1.0119   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    2.2023    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    0.6441    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.0655    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -1.0499    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    1.3224    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.0078   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -0.5216   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.1096   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.5480   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    2.7988   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    2.1835    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  6  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  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 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 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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23623651

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
30
42
12
38
24
16
35
34
18
39
40
31
7
5
41
32
17
3
37
4
13
23
27
20
10
2
14
15
9
33
19
11
26
25
36
8
6
29
22
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
016877E30000001E

>  <PUBCHEM_MMFF94_ENERGY>
72.355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410574028581471165
10922523 26 18337678511882485463
124424 183 18410854317809571963
12491281 212 17314525909529652620
12596599 1 14924526160220101489
12654215 9 18131071532681008976
12932764 1 18200881780686208315
13134695 92 18271515399781245928
13705890 14 13830137169744095172
14144814 61 18273219690149152931
15442244 35 18116994381993818984
15775835 57 18413109480682603705
16945 1 18115601490199047110
17802600 8 18341040840273795977
1813 80 17680418958386699642
18186145 218 18114474370162802763
201361 129 18041000652514135640
20233049 118 18342459248717531064
21501502 16 18411976979252940503
21503847 285 16588312678360927940
22646028 28 12031791366202375981
22854114 111 17967534545278673299
22926399 65 18343027713266451128
231179 274 18186521024887437836
23402539 116 18187359982561487860
23402655 69 17917991634090392437
23419403 2 16978117910440883578
23557571 272 18269556207673770679
2748010 2 17701537552581575241
3060560 45 17489588973814089868
3286 77 18129647635200829045
4028521 119 18335695027803903237
474 4 17168998948429183676
74978 22 18059855103619149835

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.92
1.84
1.38
5.81
0.27
0.02
1.31
0.65
-0.24
0.11
-0.49
0.11
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
696.788

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
