439258
  -OEChem-06042102403D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.6045    0.4997   -0.6351 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.4331   -1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.6192    0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.8308   -1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.3416    1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.3279    1.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    1.1063    0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    1.2284   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.1859    0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6134    1.5722    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    1.2344    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    0.4924   -0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9594   -0.4264   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.9685    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.9677    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    1.3758   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -0.9676   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    2.6044   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.5237    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    2.2832   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.2111    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    0.5531   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -1.2651    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.2560    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    2.0863   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.1103    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -0.6001   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -2.7661   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439258

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.23
11 0.23
12 0.33
13 0.66
14 0.66
2 -0.65
23 0.36
24 0.36
25 0.36
26 0.36
27 0.5
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 2 3 13 anion
3 4 5 14 anion
4 1 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B3DA00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7319

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18260271840856530709
11543360 7 16298391296317476340
11715629 250 9583528620011431417
12173636 292 7853311842808497747
124424 183 18273210894299184901
12507557 5 13829837024555033595
12932764 1 17749097890277652741
13296908 3 18342170098349386744
13675066 3 17489866029396267476
14123255 352 10519984846573059218
14251710 61 18263087754860539347
14252887 29 17632297848580641580
15239191 94 18408884070244864407
15242433 33 17894912893090835609
177051 138 18342454889241076221
17834072 33 18411140277159582940
17834074 16 18273218568936004390
18186145 218 17023179470006337469
18915474 69 17748829618172464446
19107657 47 15051728672984616433
200 152 16805322154875290460
20279233 1 17632863018668379085
20281475 54 17676481739742032553
20432913 95 17203327797370823782
20645477 70 18340760550381070245
20828058 44 18413105044013119868
20871999 31 15357977910602082115
22169311 14 17418371402560110961
22485316 2 18408600349216659092
23402539 116 15502652659907593412
23402655 69 16732980878068068476
351380 180 13973963186319809889
548570 60 8646772179372343022
58051976 100 18113898269378327901

> <PUBCHEM_SHAPE_MULTIPOLES>
258.52
10.1
1.55
1.11
2.4
0.05
-0.04
2.95
0.31
-1.3
0.02
0.57
0.32
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.663

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
