26595
  -OEChem-06181300473D

 36 36  0     0  0  0  0  0  0999 V2000
   -4.5371    0.1123    0.0557 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.1099   -2.3960 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.0310   -0.4576 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.7715    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.6982    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.4452    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -0.9109    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    1.5189    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -0.1490    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.5660    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    0.9117   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.4188    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    0.7027    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.6279    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -0.1947   -1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -2.0919   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    2.4518   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -2.5081    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    3.6536    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    1.9074   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -2.2611    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.5520   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -2.6187    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -1.2228   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -0.0513   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939    0.5129   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -2.6338    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -2.3200   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    2.0607   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.7463   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -3.5808    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   -1.9613    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -2.2725    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    4.4520    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    4.0389    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    3.3772    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26595

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.2
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.28
17 0.28
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.15
3 1.49
4 -0.35
5 -0.55
6 -0.55
7 -0.65
8 -0.65
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000067E300000001

> <PUBCHEM_MMFF94_ENERGY>
24.4502

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410295830253350795
11543360 7 17346599724853793405
12403259 226 18262514793259398724
12403259 415 18040149613524466909
12403260 363 18343298137276329001
12516196 113 18340767032273001882
12549972 3 17968955191827437042
12616971 3 18060140938319871295
13073987 5 18411142467666484177
13533116 47 18409169926061953635
13675066 3 17895196648922059779
13760787 5 18342736330322200623
13955234 65 18340768247368601352
14178342 30 17754458181409374242
15196674 1 18408605877055743065
17844677 252 18341339933280214545
18006028 8 18338514120126168370
18186145 218 17603584123479603619
200 152 18202561748591085763
20369508 70 18411141320889181878
20645477 56 18187926248066085793
20645477 70 18201448007667950158
20832881 197 18261675853260927930
21033648 29 17458615714507305077
21452121 103 18410568530986441600
21709351 56 18341604859589535405
21859007 373 17533188943546371692
23402539 116 18200868474982916399
23557571 272 18050865599381683598
23559900 14 18411416224486821546
3004659 81 17896609393243434694
3286 77 18336267855823311804
5104073 3 18409456899060845793
59755656 215 18410012174240660804
633830 44 18272092682494221277
67856867 119 18200867474260791712
7364860 26 18410857690023238626
77188 2 18267585711702684088
9981440 41 17905322189279014672

> <PUBCHEM_SHAPE_MULTIPOLES>
373.21
11.48
2.86
1.27
6.24
1.94
1.02
-1.91
-0.2
-5.45
-1.06
-0.12
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.854

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$