17582453
  -OEChem-04182403323D

 58 61  0     0  0  0  0  0  0999 V2000
    1.8895    2.0814   -0.6307 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.4896    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -3.8782   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.1480   -2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    2.1179    0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -0.5024   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -1.0601    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -2.5081   -1.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.5309   -0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.5609    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691   -0.4652   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   -1.9259    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.7675   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.1692    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -0.6037   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.7672   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    0.6209   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -0.7344    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    3.4101   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -1.3153    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    3.8818    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    3.9839   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.6336    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    4.9273    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    5.0295   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    5.5014    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861   -1.2259    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859   -0.5756   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -2.4369    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582   -1.1364   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309   -2.9977    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -2.3475    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0032   -1.1319   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -1.1949    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.2712   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    0.4698    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -1.0905    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -2.8001    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.6365   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.0705   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -3.1078    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.2709    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952   -3.2494   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499   -1.5973   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.3802    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    3.4445    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.6270   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.4280   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    5.2935    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    5.4752   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    6.3148    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637    0.3685   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -2.9682    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -3.9382    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7901   -2.8381    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0336   -2.1031   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2955   -1.2025    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7412   -0.4913   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17582453

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
51
31
37
5
14
28
61
68
66
32
63
65
36
53
22
49
3
34
30
41
64
44
11
29
57
38
55
24
12
56
69
71
50
18
40
39
21
4
27
35
25
23
19
33
52
15
20
17
59
47
54
70
72
60
10
58
62
16
8
48
26
6
13
42
45
2
67
7
9
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.37
10 0.06
13 0.37
14 0.37
15 0.22
16 0.57
17 0.16
18 0.43
19 -0.01
2 -0.28
20 -0.11
21 -0.15
22 -0.15
23 -0.18
24 -0.15
25 -0.15
26 -0.15
27 0.03
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 0.28
4 -0.65
43 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.36
7 -0.82
8 -0.8
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
5 2 9 15 17 18 rings
6 19 21 22 24 25 26 rings
6 27 28 29 30 31 32 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
010C497500000001

> <PUBCHEM_MMFF94_ENERGY>
84.6734

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411419492429178950
11115154 58 18408606933686406425
11331351 85 18272649034813445151
11411753 29 17916299447773925330
11456790 92 18336274479506888489
11720765 8 18341049730730122265
12342043 65 17388563754523000459
12516196 113 18409728460942482298
12539745 222 17986952947993424010
12788726 201 18262235500447951690
13692115 27 18261949627609157254
13835254 42 18341330012053720344
13878862 14 18191847124443990397
14068700 675 18334014952282230556
14400156 413 18262229031710765677
14955137 171 18411981377289278886
15021287 119 18201715189605631143
15183329 4 17967532350867662819
15419008 47 18040988545307433349
15629462 23 18263652766361521939
16991971 28 18412835680897568558
16992752 21 18338529551885290462
17980427 26 17694774516641837980
18365409 1 17977674104103706349
18681886 176 18411975892801002963
19301679 30 18267298729993227426
21049683 271 18261680392951766852
21133410 230 18269540776332031128
21304303 172 18340773619876815920
2132832 1 18131360730283407065
21344244 181 11026070214948762208
21344244 78 18341320184556429448
23559900 14 18336542841637389523
249057 3 18408038533604674015
283562 15 18262521364933927690
3004659 81 17894351073020534714
3103668 31 18189049790400588621
4073 2 17459474536321157843
4144715 1 18115027549719838387
4408954 87 16981837597333731793
58902169 19 18059000796908358439
59521099 67 18201151148773162641
6695519 79 17043195212012828003
6697151 62 18266720515925651959

> <PUBCHEM_SHAPE_MULTIPOLES>
638.68
18.78
7.03
1.2
27.92
12.94
-0.07
-28.15
2.85
-4.09
-1.95
-0.62
0.62
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1367.774

> <PUBCHEM_SHAPE_VOLUME>
353.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$