73603208
  -OEChem-05102418203D

 45 46  0     0  0  0  0  0  0999 V2000
    3.1116    2.7339   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.6979    1.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -2.6447    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    1.9530   -0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.6514    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.4502   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    0.5146   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.8039   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.6085   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.4361    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -0.6511    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -1.9302   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.2606   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -1.8485    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.5828   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.2672   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.0521   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079    2.2039    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -1.3586    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    0.9608   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.3521   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -3.6126    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    2.6452    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -1.0136   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565    0.7785   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621    1.3143   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697   -0.7678   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.9774   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.8424   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -2.6825    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    0.0625   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.2938   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.7929   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.8109    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    3.2554    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    2.1571    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -4.5779    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -3.4035    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -3.7195   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    3.4006    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    3.1473    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    1.9545    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -1.2234   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372   -1.9139   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -0.1919   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  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 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603208

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.12
11 0.62
12 -0.29
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.14
19 0.08
2 -0.57
20 0.08
21 0.08
22 0.28
23 0.28
24 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.36
6 -0.42
7 0.3
8 0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0463188800000008

> <PUBCHEM_MMFF94_ENERGY>
96.9044

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18264772232354743350
1100329 8 16685704914277779896
11405975 8 18411984663044645008
12107183 9 18121780525976510281
12549972 3 17988352771358639401
12788726 201 17916030058054503008
128620 24 12829493636127719020
13135754 10 16662082272460010387
13167823 11 18409166627590276437
13533116 47 18270394009822075247
13583140 156 17772749609293088176
14251757 5 18410019801479514586
14347332 77 18272082812643427599
14617045 38 18260835911875972819
14790565 3 18049730611277316752
14866123 147 17407405737073475298
15042514 8 18191875728889757995
15183329 4 18337674117977999924
15196674 1 18411135814292617980
17349148 13 17775569732095768125
17492 89 18264208191284703434
17804303 29 18410854347900632173
17844677 252 18413113861460036044
1813 80 16950562190300942692
19377110 9 9943513137977011893
20645477 70 18412261770371639372
21033648 29 17060040519938904954
21065198 57 18411420656502823644
21267235 1 18409174320072012199
21279426 13 18269558234481434581
221357 26 18412260653411051813
221490 88 18264496246762507218
2215653 11 18411694400717736919
23559900 14 18265891535107208933
3004659 81 18261394400186347294
314173 41 18411422825962084796
350125 39 18408886201297820301
3680242 22 18117558423238913626
4214541 1 18409730655570160429
5104073 3 18411698777030949024
543358 83 18334861589347308096
559249 180 18340767031307358639
59755656 215 18411132494953051943
59755656 520 18340767023767574077
6823239 73 18341048601490891722
960060 61 17967255291153476358
9709674 26 18264489657845098050

> <PUBCHEM_SHAPE_MULTIPOLES>
459.58
12.06
3.23
1.09
0.91
0.84
-0.14
2.45
2.78
-1.55
-0.68
0.64
-0.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.393

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$