6613
  -OEChem-05062416073D

 32 31  0     1  0  0  0  0  0999 V2000
   -2.7529   -1.6944    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    2.8794   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.1185   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.6130   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.7907    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.2229    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.6018    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.8196    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8103    1.5810    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.1325    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.5540   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.4698   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.7115    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.7251   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.6094    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.7829    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    1.2509   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    1.6730    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.4836    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    2.1340    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    1.1920    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.5361   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   -0.1275   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.2403   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.6646    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.8752   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.8916    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -2.6688   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.8577   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.5520   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -1.1368   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.4816   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6613

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 0.57
13 0.3
14 0.06
15 0.66
2 -0.68
25 0.37
26 0.4
29 0.4
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 -0.73
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 15 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000019D500000001

> <PUBCHEM_MMFF94_ENERGY>
24.6082

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335989739410994692
11132069 177 18410576184501813049
12932764 1 17677054529471245394
13618510 140 18334577945259171420
13693222 7 18408039602591802318
13764800 53 18334023782370883979
13897977 150 18411980247786401809
14251711 518 18409725205472881078
14386348 128 18340779169085390712
15775835 57 18340776965840890864
16945 1 18192145988899425491
17802600 8 18267018354263348218
18186145 218 18340488854907586382
19973954 147 18337113354421479386
20304884 271 18051131389269853817
21524375 3 18269556035590326803
22802520 49 18201730504926082750
230 275 18408598141846023202
23557571 272 18130228267234031702
2748010 2 18412267241785577167
44154327 71 18336561433775522493
537710 114 18410856572941721721
8050 44 18335975428579743324

> <PUBCHEM_SHAPE_MULTIPOLES>
274.37
5.45
2.49
1.07
2.3
0.4
-0.19
1.56
0.29
-0.27
-0.17
-0.1
0.05
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.904

> <PUBCHEM_SHAPE_VOLUME>
166.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$