5329275
  -OEChem-04242408183D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.1025    2.1936    0.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -0.9667    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5021   -0.3521   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -1.9708    0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -2.1750   -0.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.2562    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.2371    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.8519   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.6094    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    1.5429   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.5054    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215   -0.7371   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.6730   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    0.5492   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.1184    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    0.7085    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    1.0890    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    0.0462    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    1.0226   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -0.3141    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    0.6623   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -0.0059   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352   -1.1474   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.3819    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229   -2.9207    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    2.4302   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    1.5080    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.6113   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498    2.6630   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.6734   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.1939    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    1.5429   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    0.9051   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501   -1.4493    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -0.4763   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329275

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
73
94
109
46
42
30
79
92
7
25
9
18
72
52
88
98
16
32
51
82
96
71
8
78
37
105
5
41
55
29
11
84
39
89
22
26
74
3
107
27
23
49
35
77
12
43
62
2
53
103
40
28
17
34
21
44
80
47
104
95
112
45
54
58
19
76
85
10
57
14
90
31
59
24
75
86
65
6
50
91
13
56
93
33
81
110
70
38
61
64
108
83
111
68
87
67
20
1
69
60
102
106
66
48
15
99
63
36
101
97
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 -0.1
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.09
17 0.47
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.49
24 0.15
25 0.27
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
4 0.03
5 -0.56
7 -0.05
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
5 4 6 7 8 9 rings
6 16 18 19 20 21 22 rings
6 6 8 10 12 13 14 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>
46

> <PUBCHEM_CONFORMER_ID>
0051517B00000004

> <PUBCHEM_MMFF94_ENERGY>
64.5033

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968653930469642992
10835480 77 18114174216553073029
11128504 68 17847058900397886420
11287383 113 18040155123693103408
12166972 35 18113905970276250012
12236239 1 17917996061726843152
12730499 353 18261116275136454074
12788726 201 17703512099297743976
13533116 47 18131634452997024502
13583140 156 17894633655686623787
13862211 1 18202560661668863203
13911987 19 18342167865477791053
14528608 73 18408884031927911844
14840074 17 18131351921009986029
15183329 4 18060422417570645454
15537594 2 17917705803478728471
15799311 1 16773526537267581742
15961568 22 16732989756082312660
17844677 252 18409170982555720053
1813 80 17561089107168104417
19141452 34 8934991560550455432
19489759 90 16226047790702035937
200 152 18341610391175336881
20645477 70 18338800014281179362
21033648 29 18335404777502631469
21033650 10 16198778803233221944
21267235 1 18341905056771911026
2297311 6 14979961380392455033
23402539 116 17846779581088615537
23522609 53 17488205813914681481
23559900 14 17749388208760850281
23569943 247 16557364634659906742
300161 21 15430029946667479345
335352 9 18409172109297855390
34797466 226 17168155532789628407
351380 3 17561079206967300013
3545911 37 18408326601292113936
4325135 7 18411980269192491389
4340502 62 17530685411557351402
474 4 18041285452354981740
474229 33 18342459240048527119
5104073 3 18261954033559944488
5283173 99 17531520988839295501
542803 24 17346883346928913128

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
15.85
1.75
1.09
0.28
0.17
0.05
-0.67
2.35
1.33
0
-1.57
-0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.129

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$