18090577
  -OEChem-04242409023D

 49 51  0     0  0  0  0  0  0999 V2000
    4.2393   -0.9621    1.3332 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    0.8285    0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -0.7942    2.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.8403    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.1765   -1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -1.2380    0.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405   -1.4645    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -1.5549   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -1.1532    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -1.0610   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.5446    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    2.1760    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.1106    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.1775   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -2.2680   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.5494   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3299   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -2.5792   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    2.6735   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.6444    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    3.1026    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -1.7820   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.5609    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2315   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.4461    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -1.3316    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -0.1602    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    2.4439   -2.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -0.5899    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024    2.8360    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.3104   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -2.4248   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.7336    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.6121   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    1.8894   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -3.1327   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.3163    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.5567   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    1.0089    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    3.2720    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -2.7007   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.4668    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    3.5003   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.8783    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616   -1.8938    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    0.1891    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    3.1587   -3.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    2.5691   -3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.4304   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 23  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18090577

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
26
32
31
58
57
50
39
54
8
43
4
23
46
64
21
6
56
41
63
33
22
59
37
55
62
11
2
34
45
18
25
10
44
30
36
5
60
13
3
35
40
38
29
15
47
9
53
19
28
52
7
61
51
12
42
14
27
20
24
49
16
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.2
10 0.09
11 -0.14
12 0.42
13 0.08
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 -0.14
2 -0.36
20 0.11
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 0.15
3 -0.65
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.55
7 -0.01
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 13 22 23 26 27 rings
6 11 17 19 21 24 25 rings
6 7 8 9 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01140A5100000001

> <PUBCHEM_MMFF94_ENERGY>
83.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17762332523252878131
10369192 42 17417799665926482978
11595378 159 18117551834679869282
11963148 33 17470452193747348451
12156800 1 15621206298397178640
12166972 35 17240206508467952550
12403259 226 17625270710089649846
12422481 6 18410848854606033233
133893 2 17970617717585327223
14081887 123 18050285864928087016
14840074 17 18336546135550387556
14955137 171 18341902917166216498
15420108 30 17913200146915242900
15463212 79 17181097055358878389
15840311 113 16843060602903359841
17980427 23 18131059480755090735
1813 80 18261115144879404143
18336668 15 18334574650782131644
20642791 178 18336278902801099649
21033648 29 17702651156255941491
21421861 104 18338814384761918369
23419403 2 18044347574193494341
23557571 272 18267873774289016206
23559900 14 18057909990657467407
25019877 29 17203601601647467974
3187 122 18263638468209482720
35225 105 17393866376674539476
445580 8 18341898536515573500
463206 1 18266464402192799497
469060 322 17823708460067936616
474144 1 18264220264421422484
513532 50 17488762162502933213
5265222 85 17541956720240301844
57091435 65 18268432515031991225
6287921 2 18059023786744601958
7064713 232 18060421283298320385
9925002 15 17628051697202946590

> <PUBCHEM_SHAPE_MULTIPOLES>
551.62
9.79
4.42
1.96
6.42
3.27
0.62
-5.93
-5.02
-2.79
1.51
-1.82
0.35
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.74

> <PUBCHEM_SHAPE_VOLUME>
307

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$