31412
  -OEChem-04252410503D

 38 43  0     0  0  0  0  0  0999 V2000
    3.0210   -2.8849   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    2.8848   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.1118    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -0.1119   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.9782    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.4389    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.4388   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.7200    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.7200   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    0.6007   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -0.6007   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -2.2807    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    2.2806    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -1.7288   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.7287   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    2.5123    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -2.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -1.7445    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    1.7445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454    0.8856   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251   -1.4657    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    1.4658    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.1513   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    0.1513    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339   -3.1581    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    3.1580    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    3.5407    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -3.5407   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -2.7941    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.9090   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -1.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419   -2.2821    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.2820    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    0.0654   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.0654    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  2  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
11 0.09
12 0.09
13 -0.15
14 -0.15
15 0.4
16 0.4
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
6 10 12 20 22 24 26 rings
6 3 4 5 8 13 18 rings
6 3 4 6 7 14 17 rings
6 3 5 7 9 11 16 rings
6 4 6 8 10 12 15 rings
6 9 11 19 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00007AB400000001

> <PUBCHEM_MMFF94_ENERGY>
94.0597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337100285616973440
10411042 1 17906453225967508950
10616163 171 18411982429534615236
10675989 125 16894819948982508693
10906281 52 18337692882689992522
10967382 1 18410575093321669734
1100329 8 18266740379426488346
11112241 14 16340866637806722288
11135609 12 17750814310144530267
11963148 33 18336258050092306410
12011746 2 18410575106137915510
12107183 9 17762055432651670219
12236239 1 18410856572524691457
12788726 201 17561092371042199424
12838862 33 18339060679808973028
13140716 1 17978510063404318961
13402501 40 18410575101842948160
13862211 1 18410570712413037666
14341114 176 18409736153407672635
14787075 74 18408602578003927563
14790565 3 18410860979193266372
15196674 1 18410855442948292613
15927050 60 17550105209381799396
1601671 61 18410855481650477618
17349148 13 18113618992981734876
17492 89 18266740177785416010
1813 80 17312825961146972292
19591789 44 18410855421573884302
20028762 73 18130221666027969639
21236236 1 18412545397164148153
21267235 1 18411144627692161870
21279426 13 18338516330983981519
21421861 104 18114453445383123018
22393880 68 18266465304304516054
23402539 116 18342452681585753263
23559900 14 18339634650706699801
3004659 81 18260830406434300300
3178227 256 18336560407974210355
335352 9 18410855498782867903
338550 245 18335143132574127468
34934 24 18411415146186500214
350125 39 18410856576846480745
3680242 22 18334854983582157954
3886686 26 17036943968971047082
4073 2 18041285460053620195
4214541 1 18410573955129300321
474229 33 18411699898048846663
5104073 3 18338798901177353097
59755656 215 18410014329897213398
6138700 20 18409450271752487162
9709674 26 18410863135609779342

> <PUBCHEM_SHAPE_MULTIPOLES>
523.33
12.11
2.99
0.61
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1233.092

> <PUBCHEM_SHAPE_VOLUME>
260.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$