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6993183
  -OEChem-12272222313D

29 28  0     1  0  0  0  0  0999 V2000
    1.4439   -1.0234    1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    0.9247   -0.8718 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.4836    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -1.4429   -1.2109 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1729    0.3388   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.8658    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.7330    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1793   -0.1259   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.3169   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165   -0.3381    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.6960    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6340   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.8650   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.4942    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -1.9297    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -1.3127    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.4772   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    0.9509   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.1950    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.5239   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -2.3973   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.9428   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    0.8303   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    1.6425   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    1.8078   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    2.4762    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -1.8116   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.8997   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -0.8037   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6993183

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.57
11 0.91
2 -0.9
20 0.45
21 0.45
22 0.45
23 0.37
3 -0.9
4 -0.85
5 -0.73
7 0.4
8 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 11 anion
3 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
006AB51F00000001

> <PUBCHEM_MMFF94_ENERGY>
14.6983

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260827116004256477
11543360 7 17988362684417249798
12346645 44 18113898273298560378
12932764 1 15791726451371338042
14123255 52 18113334197900190049
14123260 362 18187655707891689453
14252887 29 11672066341966492070
15775835 57 18187079529776431021
177051 138 10375871878995093768
17834072 32 18193276282806322845
17834072 8 18338522950077295262
18186145 218 17821730554966975838
190213 19 18411700993418364472
1986462 14 18343305881091898775
200 152 8790599265716590057
20281475 54 12175629494506698504
20300324 65 18201437008472911181
20645464 45 14490471976444973603
20645477 70 18130235882680617774
20671657 53 14836403610146551386
20711985 327 11671785987644189906
20871999 31 18059849627783923423
21501925 9 11312049946400466418
22485316 2 17846778516416598678
23402539 116 18410851084331960356
23402655 69 18341619217860579396
4028521 119 18335416838108110157
58051976 100 18343023280897307230
633830 44 18113622300502159406
93112 12 18131069346326266966
9882013 296 8286191735000365442

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
8.94
1.44
1.02
3.44
0.27
0.04
2.53
-2.15
-0.04
-0.04
-0.32
-0.2
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.294

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa55da4a8>