68347621
  -OEChem-04242403043D

 41 42  0     0  0  0  0  0  0999 V2000
   -5.1873   -0.5048    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -2.3039    0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -1.2689   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.4886    0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.3913   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    0.9313    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -0.1092    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -1.3738    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.8463   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    0.8564   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    1.2636    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    1.3124   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -1.6956   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.7679   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -0.0546    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -0.9662    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.5107    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    1.3385   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.6372    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.3035   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203   -0.7981   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -2.8587    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    1.7976    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    1.2869   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.3200    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    0.2780    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -2.0471    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -2.6220   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    2.8347   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -1.2512    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    2.3428   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -0.3584    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.3057    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    2.0369    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    2.3578   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8534   -1.0927   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3132   -1.6295   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304    0.0793   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -3.9288    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -2.3947    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -2.7281    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68347621

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.03
11 0.62
12 -0.14
13 -0.14
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.18
19 -0.14
2 -0.36
20 0.14
21 0.28
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.42
6 0.3
7 0.14
8 -0.29
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 10 12 14 15 16 17 rings
6 5 6 7 8 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0412E6E500000001

> <PUBCHEM_MMFF94_ENERGY>
81.6522

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 10807931605187218642
10835480 77 18343012290297990888
11405975 8 18411141346142248616
11796584 16 18334293141835787298
12516196 113 17847057787869416816
12555020 224 18335131017041136431
12596602 18 15195564623661846926
13402501 40 18341895164649936230
13685833 64 18410858767595929691
14251764 18 18131072632493349577
14341114 176 18412268332960510496
14386348 63 18343304747494722166
14866123 147 17192364339439557336
15042514 8 18189623907706348347
15183329 4 18261670381029214449
15196674 1 18413389817572180228
15352361 1 18412263930608326604
17492 89 18118408573017208635
17844677 252 18412269428098465488
17857418 61 18413386553091021734
1813 80 17530686502669111116
19141452 34 18335986389109682757
200 152 17775281660070532585
20374829 77 18335983077964028652
20403669 9 18412830178927975814
20645477 70 17989209222529333638
20681677 155 18334575698706393737
21065198 57 18411981385984643560
21267235 1 18408609175590541945
21279426 13 18267585697957764117
221490 88 18337961198398663264
23402539 116 18341888568007820789
23559900 14 18337665446787591681
239999 70 18201160971557949726
26918003 58 18272931592496570952
3004659 81 18333734590160796996
3383291 50 18334858359664518219
3680242 22 18262800640855799466
4015057 19 18270951458044294329
4073 2 18260551169003598082
4214541 1 18411138017579491113
4921388 177 17023478532874047971
5104073 3 18413672422289022184
559249 180 18337668620630740491
59755656 215 18259979353684192139
9709674 26 18411420656644975469

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
14.83
2.57
0.93
7.04
0.49
-0.01
3.36
0.53
-1.78
-0.52
-0.08
0.48
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.111

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$