71070
  -OEChem-05092402533D

 26 25  0     1  0  0  0  0  0999 V2000
    3.4571   -0.1075    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.6621    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.1271   -1.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2203    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454    1.5109   -0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -0.6766    0.1646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -0.6094   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -1.0106    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.5508   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4360   -1.0907    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.4657    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    0.3136   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.3703   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -1.3292   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -1.9855    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.2869    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.5417   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -1.8375   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -1.4171    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.7716   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.1846   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.5508    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    2.3369   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    1.6050   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -0.4868    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.6236    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
71070

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001159E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4621

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18341061773559638567
14390081 3 18409731746776462755
15775835 57 18040434408188994424
177051 138 7853561423168125233
18186145 218 17988653956119585987
19107657 47 15936402338895832855
20233049 118 18260556614916945996
20606313 2 18060698407404737520
20645477 70 16702030746379340726
20671657 53 16915682297186541918
212847 35 18113901515851390061
22485316 2 9295290534255948433
230 275 18202566176770686466
23048698 100 15646774509034444647
23380061 81 16443071581925470318
23402539 116 18272072903489217575
23557571 272 18272385156882092637
3248919 1 16845580806937609171
449060 23 11167940260293598731
53428517 58 17417811776837497527

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
7.54
1.26
1.14
4.92
0.34
0.25
1.88
-0.16
0.38
-0.12
-1.39
-0.06
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.16

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$