69247241
  -OEChem-04202407433D

 35 35  0     0  0  0  0  0  0999 V2000
   -4.6926   -0.5552    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.4269    0.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    1.5163   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.3013   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.3142   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    1.0682   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -1.2637   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    0.9300    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -0.9792    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -0.6253   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344    0.7220   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107   -0.9692   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    1.2246    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.4620   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833    0.2750    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    0.1723    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -2.4133    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.0187    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.3946   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -2.2390   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    1.7069    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933   -0.3355    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678   -0.9077   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.4495   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9704   -1.7085   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    2.1949    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    3.1972    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    2.6632   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    2.6264   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    0.5047    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.8349    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -3.0665   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.5038    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -2.7705    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.8290    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  3  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  2  0  0  0  0
 10 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69247241

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.18
11 0.71
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.07
18 -0.14
19 0.71
2 -0.23
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
4 -0.57
5 0.03
6 -0.12
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 7 8 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0420A10900000001

> <PUBCHEM_MMFF94_ENERGY>
47.0623

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339353167741110336
11089746 13 15864070978994017484
11287383 113 18342458140605042368
11315181 36 16660652877183995505
12091667 2 17385446501407732633
12166972 35 18409735066945120160
12236239 1 18113053822762193714
12596602 18 18114176432650299960
12616971 3 15123500419980415640
12730499 353 17989209248695094286
12916748 109 18412265030251693260
13073987 5 17846221012539497440
13288520 33 18408887343811660695
1420 363 18343868818049622231
14251718 22 18409448085339632162
14251732 16 18411418440352069610
14251764 18 17749106691440556632
14461889 52 18338512045350847706
14933364 13 18413672404940236632
15716309 27 18060138756450416479
15778101 99 18268432343819258089
17844677 252 18413114943839222040
18335252 98 18341617057212610450
19433438 28 18412260627762755800
19489759 90 17749109976257361017
20645477 70 17703233906567681814
21054139 6 17822008739746141259
21150785 3 18041288737756881438
21267235 1 18060427893996708982
21315763 129 18408040685166823148
21623969 137 17703516548915809695
220451 1 17968099672796370643
22896161 15 18410856602642372514
23035841 295 11887953242293247612
23081809 10 17095243592552551088
23402539 116 18186238420740321933
23559900 14 18408879646550271785
23590187 156 18334575741450143072
328311 84 18131357393278459926
34797466 226 17561091341088921796
351380 180 18334013878392908220
3545911 37 18131069342743319668
42788 4 18412825772502279632
4325135 7 17988921189084872861
474229 33 18342458153606508599
5104073 3 18270683052030197099
542803 24 14836403631658102888
59755656 520 17894627054823595538
7226269 152 7853581218751780559
7495541 125 17775280590718407472

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
18.99
1.9
0.75
1.28
0.15
0
-4.17
1.09
-2.71
-0.09
0.03
-0.01
1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.175

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$