3035052
  -OEChem-04252411073D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.4663    0.5961    1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.8032    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -1.7332   -0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.8360    0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3046   -0.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    1.6493   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    0.3237    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2598   -0.0733   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.3485   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.9417    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -0.6507   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.6263   -0.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7763   -0.6937   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.1868   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.0554    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    2.1971    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    1.6991   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.9950    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    1.9393   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    0.2650   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.6084   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.2491    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.4245   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    1.6729    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -2.5857   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
34
61
74
13
54
48
15
72
22
70
43
21
73
51
71
24
30
40
32
46
31
65
64
67
44
6
28
36
63
14
7
55
69
62
20
8
52
68
5
56
41
3
50
27
2
59
16
60
12
53
45
1
57
11
35
37
33
47
23
26
19
66
39
29
18
17
42
9
10
49
58
38
4
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.66
11 0.58
12 0.33
13 0.66
2 -0.57
20 0.37
22 0.4
23 0.36
24 0.36
25 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.99
7 0.31
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 13 anion
4 5 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E4FAC00000022

> <PUBCHEM_MMFF94_ENERGY>
15.4084

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18337103566169906327
12932764 1 18114475486711842412
13296908 3 18113902671186848201
14144814 61 18342181067832828892
14325111 11 18335420187876360029
18186145 218 17894911797789831133
20201158 50 18410291367903642718
20279233 1 18410009918559352022
20645477 56 18259981570341147237
20645477 70 18410570678153597919
20653085 51 18114465557148711989
21501925 9 18411127035595632370
22169311 21 18410565201948612108
3248919 1 18131354076819596668
369184 2 18410298012407849693
57812782 119 18411694374668013663
74978 22 18338524027665777724
8030462 33 17489594432828389800
93112 12 18333448724915224157

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
6.4
1.58
0.96
1.13
0.24
-0.27
0.98
0.29
0.28
0.16
-0.1
-0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.021

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$