5356121
  -OEChem-04182420153D

 37 38  0     0  0  0  0  0  0999 V2000
    1.6151   -2.0837    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    1.1238    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.0761   -1.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.0010   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.0070   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.8696    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    1.2244   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -0.4875    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    0.7508    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.6065   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.4130   -1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.0524   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.0541   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.3690   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.2352    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -0.0408   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600    0.5379    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600    0.2619   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -3.1900   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581    0.5511    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    0.2005    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.1946    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.5713   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.4860    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -0.8879   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    0.2174    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -0.2623   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    1.6748   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    0.7587    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930    0.2725   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.0630    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122   -3.4084   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.9974   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896    0.7856    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -0.7320    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    0.0269    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.6592    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5356121

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
19
5
20
8
16
4
10
18
6
7
17
3
14
15
9
1
13
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.47
12 -0.14
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.15
3 -0.53
30 0.15
34 0.15
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 13 15 16 17 18 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051BA5900000002

> <PUBCHEM_MMFF94_ENERGY>
86.3173

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16200161950074032489
114674 6 17604435068081090179
12236239 1 18131345327929088278
12596602 18 18060136548858312627
12633257 1 17822291326791827043
13533116 47 18262530174196733803
13540713 5 17755007937855894708
13583140 156 18340204189519299979
13631057 29 18057030527558376695
13675066 3 17313110752692834343
14251751 18 15574721317633635017
14252887 29 18040999496825359770
14341114 176 17095243643813032220
14341114 328 18342739632730006329
14739800 52 17131538479959931298
14863182 85 18260275118476201790
15142526 21 17986097724607576944
15188451 53 16805890710188178147
15210252 30 15626231207869175202
15475509 35 15069161447835992248
15475509 8 18271261477858990428
15961568 22 16487256577590185889
18222031 100 10881394348793023502
19377110 9 18202290230050252251
19784866 240 13623530134649956453
20511986 3 17988350491327064201
21033648 29 17676753354160127749
21637258 2 12901814035246719312
22182313 1 18116419350629860006
22224240 67 18334285505246707026
22393880 68 11527650990915628477
23402655 69 13038912126844019677
23557571 272 14908177573761692957
23559900 14 14707499143707979189
26918003 58 17385439930018215817
2838139 119 15984244357842921432
2916195 48 16128368311387585856
300161 21 18059855048311991565
341906 21 16773514370221038435
3421961 26 18190741925451903930
3472631 163 16988559143035015417
351380 3 11818988587016937049
4340502 62 18411138047570467859
465052 167 17167860859863635800
474 4 18340491157163083153
5104073 3 18116150158864035352
559249 180 14056712444991706577
5924683 9 17677623132609145459
59755656 520 17775278387368692342
636775 8 16661756667628296058
7808743 9 16486967419053508027
8272917 22 18409170991187605895

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
13.42
1.84
1.67
10.41
1.39
-0.03
-4.84
6.86
-2.24
-0.13
-0.04
-0.34
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.437

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$