69534748
  -OEChem-05062416403D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.3714   -1.9143   -0.3748 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -0.1964    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.0617   -0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.7119   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    0.4823   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.5083    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.3462    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7540   -0.4147    0.5545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3652   -1.4536   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.2314   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.5205    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.1910    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -0.7432    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -0.6535    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.1100   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.3132   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    0.9728   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.0595    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.2675    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.3555   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.1860    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69534748

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.45
11 0.66
12 0.34
17 0.36
2 -0.65
20 0.5
21 0.4
3 -0.57
4 -0.57
5 -0.68
6 -0.9
7 0.33
8 0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 11 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0425041C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7174

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409452483322807153
11031198 65 17917716798552671391
11062470 55 8718828686741126227
11471102 20 18342738481425595671
12932764 1 17749095717044962146
13380535 76 18342740727694043694
14325111 11 18411982485522242371
14415576 193 18410860944928356725
15219456 202 18263643966094539311
15775835 57 18337394958331572524
16945 1 18335972121460245522
170605 34 18408041809894003083
18175812 5 18186806902279369327
18186145 218 18201166455281464695
20201158 50 18410858737341364995
20606313 2 18411982451131011284
20645477 56 18339640161328848120
20645477 70 18199748038543831143
21028194 46 18408323293618734800
22485316 2 9295288322384824681
23235685 24 18273492377264099227
23402539 116 18341602720263298645
23402655 69 18130499731195635989
23557571 272 17386005036303429733
2748010 2 17980758234387493862
528886 8 18273492377269478002
81228 2 17764850786362934874

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
6.09
1.53
0.78
1.94
0.47
-0.03
-2
0.15
-0.53
-0.32
0.17
0.01
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.302

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$