164762
  -OEChem-04232416163D

 35 37  0     1  0  0  0  0  0999 V2000
    0.5317    0.7517   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.7485   -0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.8524    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.7322    0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    0.7559    2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7036    0.9267   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -1.6538    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2244   -0.3842   -0.6419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6374   -1.9635   -0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4758   -0.7146   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5518   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.0328   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -0.8008    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.7070   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    0.2032    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0518   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.3527    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    1.6065    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    0.5257    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.3742   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    0.6113   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.5529    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.5312   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.4700   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.7712    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    2.6841   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -3.5312    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    0.1496    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.1304   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -3.6816    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    0.2650    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    0.4394   -2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    3.5102    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.6517    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913    1.0572    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
10
8
4
12
6
7
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
23

> <PUBCHEM_CONFORMER_ID>
0002839A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3098

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761770668284969894
10493431 412 18336827618974354692
11471102 20 18409727340187476926
11543360 7 16056596620717309820
11796584 16 14907905942591679612
12107183 9 17549546210945464225
12236239 1 17917989452162304901
12390115 104 18121793978436599188
12403259 415 17968089794187064749
12644460 14 18261388902137630754
13140716 1 18335697295546687442
13583140 156 16009849762775780828
13631057 29 18054498369243057055
13675066 3 17603303760756835444
14386348 63 17458632172821638471
14739800 52 17130965656224641962
14848178 96 18199461254903490872
15196674 1 18338232769059560942
15309172 13 18407760335012231399
15342168 16 18409732888984790117
15375358 24 17749385953728556885
16945 1 18336819810919073862
1813 80 17626393320447293318
18186145 218 18412265043110202220
19784866 34 18339637940619603528
20157964 124 18337950096209026461
204376 136 18408603699106449294
20645477 70 18336820879759399254
21033648 29 17968642878696000796
21033650 10 16199334060688998600
21065201 7 15719676433560937163
21618674 53 17918280856882052527
21756936 100 17917443071696982480
22079108 93 18342178916365372163
22854114 59 18260550026035966181
23184049 59 18334014999384426556
23558518 356 17756982685955283066
23559900 14 16371568055574704826
25 1 18411416237419014118
335352 9 18410854370256300646
34797466 226 14692286300241008120
4340502 62 18409459081173503659
474 4 18342739619586621872
5104073 3 18191013698819491544
602551 16 15864081991295484952
6034566 193 17826807133170466444
633830 44 18202292376573447358
77492 1 17846490392767119391
8272917 22 18341331072361840815
9981440 41 16694109014610465648
9999458 23 18187366519792018838

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.37
2.28
1.16
3.39
0.99
0.18
-6.04
0.84
-2.87
0.27
1.69
-0.1
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.742

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$