58898126
  -OEChem-04262420553D

 29 29  0     0  0  0  0  0  0999 V2000
    1.3225    0.2640    1.1924 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.0481   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    1.1581    0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.1318   -1.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.3452    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    0.0033    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.9204    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.5787   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -1.7393    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    0.7085    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.2719   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    0.4614   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.0648    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.8866    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.3868    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    1.7575   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.2785    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.7782   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -2.5121    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3885   -1.9876    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.7849   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.4484    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    1.6972    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.5948   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -1.1085    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.6071   -2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -1.8420   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -0.1297   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9245   -0.6141    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58898126

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
66
83
87
21
74
16
82
62
22
55
59
42
18
86
52
95
56
81
68
3
90
6
85
2
71
91
50
58
73
93
65
10
84
7
77
11
45
92
41
19
54
89
40
35
32
53
49
70
67
94
44
29
17
79
75
23
26
33
39
30
63
78
38
51
28
24
25
64
37
13
69
34
61
76
72
9
57
88
14
43
5
31
36
47
46
60
80
8
27
12
15
20
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
11 0.06
12 0.08
13 0.66
14 0.28
2 -0.43
26 0.15
3 -0.57
4 -0.57
5 0.18
6 0.2
7 0.18
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 5 9 10 hydrophobe
5 1 4 6 8 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0382B6CE00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4062

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8646775512593986343
10354089 29 13830135009428396659
11401426 45 15864068793203901128
11471102 20 15791733018270832164
12236239 1 18113336410177645089
12251169 10 16343701058196625477
13167823 11 18411416189678767994
13690532 89 18040715861627629907
14123238 8 18410856576846090980
14252887 29 16415207758138203198
14911166 2 15502377820343923640
14943859 89 8934993780926961532
15848700 24 16805604746648714038
17834072 33 18336827588608883820
17834076 25 14117802426978593763
18186145 218 15574720209373862037
200 152 17167857574013330605
20279233 1 17489874830153268885
20645477 70 17167865278820734082
20767249 13 17168139044462887472
21119208 17 16370723742656081123
21256008 61 17313100860792463780
212847 35 11095881584209060810
22485316 2 18412260623145781682
22854114 59 15123506995421987872
23402539 116 18114457894742212517
23402655 69 14056714643339709091
23532345 12 18187369796293071877
26918003 58 16702023097733494011
29717793 49 18040151816805727591
3060560 45 15863787309610908466
32948 21 12757142476600781350
4047638 21 10735875084648091950
42 15 18413108333715442990
449060 50 15841552989410279997
465052 167 17846782905973428142
4990 188 14490473084066579073
633830 44 11239987950200473112

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
11.76
1.18
0.99
7.96
0.32
-0.09
3.68
1.07
-0.27
0.03
-0.5
-0.12
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.709

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$