54677809
  -OEChem-04262415003D

 38 39  0     0  0  0  0  0  0999 V2000
    0.9314   -2.0170    1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.6841   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    1.0645   -2.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.1580    0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.2558   -1.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -0.7415   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.4696    0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -1.7445    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    1.4574    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.5179   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.2761    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    0.8209   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.9504    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.1837   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    2.6792    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    0.6613   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -0.6877    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.4955   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.0168    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.0735    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.4087   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -1.2365    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588    0.9861    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    0.1380    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -2.6110   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -2.0987    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    1.7803   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    0.9673    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -0.6981    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    2.3947    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    3.2120    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    3.3711    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.0550   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -1.5343    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    2.3472   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -0.3473    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    1.5933    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -2.4139    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677809

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.03
11 0.03
12 0.12
13 0.05
14 0.62
16 0.62
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
29 0.37
3 -0.57
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
4 -0.73
5 -0.55
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 11 12 17 18 19 20 rings
6 5 10 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342513100000003

> <PUBCHEM_MMFF94_ENERGY>
39.6604

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 11459010713999059353
10498660 4 17418381264100311721
10674148 151 18337122215962332892
11552529 35 17826233179199752459
11961588 58 15338822188536243178
12107183 9 18194396684964811443
12236239 1 18337664342933452359
12422481 6 18042113272039389488
12596602 18 17894915157092638705
12633257 1 17167868586261933547
12644460 14 16371577028241044740
12670546 177 11815903365815671937
12969540 114 15123509224378327489
13103583 49 17458351831753399625
13140716 1 17099738602778319824
13257819 101 17203887465806220048
13583140 156 16845005844324846438
13965767 371 18118413843506401177
14251751 18 12107791821606542249
14251764 30 13190346759805697097
14790565 3 16447587482624521100
14957384 54 17988637532016979321
15163728 17 17560815277501511033
15188451 53 15936990634242572577
15209294 21 18409447007455834635
15238133 3 18408893931453274912
15475509 8 18262540117014109708
15475509 84 18119236282241008864
15527383 91 17385441033508111541
16945 1 17533757542135621638
17980427 23 18411419531854408213
1813 80 15574714677271505342
18915474 69 9367339319727447977
193927 3 14201393863532050482
20739085 24 17530971284617294876
22393880 68 11455897914675441451
231179 274 16774080695565274746
23184049 59 17822285846735550770
23557571 272 17345766303666803431
23559900 14 17988379073822710230
2748010 2 17606365875519221710
2838139 119 17489297564826307329
341906 21 18131356310482399633
4280585 95 10300215544730075180
5104073 3 17823128094412462336
7064713 232 18408885131323456177
9849439 229 17913502238347573849
9981440 41 18343309146032337875

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
11.18
2.14
1.71
7.74
0.52
0.66
7.51
-5.74
2.67
-0.33
-0.59
0.11
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.465

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$