6289545
  -OEChem-05032421313D

 35 38  0     0  0  0  0  0  0999 V2000
    3.1214   -1.6052   -0.1613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.2885   -1.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727   -0.3510    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.9213    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -2.5356   -1.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    0.6419   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.1436    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.1696    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9317    1.3603   -0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.0114   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.7866   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -0.7489    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.5925    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.3166    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -0.5501   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    0.7682    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -0.2442   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.4893   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -0.8663   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    1.8050    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    0.1782    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    1.4974    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.6183   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4697    1.6622   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742    2.1390   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037    0.0516   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2474   -0.7754   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743    1.3882   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922   -1.3516    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -1.0763    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.1764    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885   -1.8939   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    2.8390    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.0448   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    2.2968    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6289545

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
19
9
2
13
8
21
5
20
16
11
6
14
12
10
18
7
15
25
3
23
4
24
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.56
6 0.08
7 0.08
8 0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 15 16 17 rings
6 15 16 19 20 21 22 rings
6 2 3 6 7 9 10 rings
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
005FF88900000001

> <PUBCHEM_MMFF94_ENERGY>
71.5488

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261105323307563456
10763959 59 18261111889748387788
10835480 77 18333727988168711893
11045977 3 17967255329454968296
11089746 13 15791734113439955005
11315181 36 18335425673066789185
11719270 70 18409725132975817826
11991303 11 18271809085297979630
12236239 1 16845577487075173379
13402501 40 18260545619262896796
13533116 47 17060342873627516334
13583140 156 18260271871037593546
13631057 29 17488733601951817751
13911987 19 18130791178453522101
13968360 50 18131347471150041735
14251764 18 13984669165183022667
14767858 380 17275100635040148895
14933364 13 18187365423958270572
15131766 46 17461734084751737324
15183329 4 18113897126331731264
15849732 13 18334296479072628444
16079462 125 18186513315373779016
16988056 13 13382667560856689824
19489759 90 17385444323759028417
200 152 17846496998616594905
20157964 124 18412826867782438606
21033648 144 17774712186573842544
21033648 29 18336816572308329376
21150785 3 18131627907139551509
21236236 1 18058728134371543559
21315759 40 16558754482066266806
23035841 295 14477242660897489621
23081809 10 16916793950560217418
23402539 116 17821727243594747903
23559900 14 17894914022556399880
23569917 315 17775291555887115878
23569943 247 15767837225181175862
249057 3 18202567294311522654
2838139 119 18334006190332896493
300161 21 17240478096239602355
314173 85 13262677019715537578
335352 9 18272092691696111854
3545911 37 18113620079560864688
4073 2 17168152273394754482
4325135 7 17847061082061678181
4340502 62 17748827406285757274
474229 33 18202848759675249911
5104073 3 17531529767968434513
5283173 99 18040993986709711117
5385378 56 16298944230887302817
542803 24 17060623295645850544
59755656 215 17967816007687350546
59755656 520 17846777425215545599

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
17.75
1.68
1.13
2.67
0.31
-0.14
-5.93
1.02
1.09
0.5
-1.49
0.26
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.125

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$