87309
-OEChem-10012102213D
24 23 0 1 0 0 0 0 0999 V2000
-0.7869 -0.4442 0.2703 S 0 0 2 0 0 0 0 0 0 0 0 0
-0.9492 -0.7700 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -1.7395 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -0.2581 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6882 1.7090 0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 0.9645 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 0.5551 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2418 0.4934 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 -0.4010 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 0.3777 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 -0.4869 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 1.7497 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 1.3408 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 0.1667 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 1.3237 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 0.9059 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -1.2315 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -0.8464 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 -0.2815 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9159 1.1924 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 0.8071 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 2.0775 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 1.4245 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 -2.4279 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 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
M END
> <PUBCHEM_COMPOUND_CID>
87309
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
61
57
28
83
15
46
20
85
62
27
3
56
70
64
31
14
35
60
67
26
65
12
6
34
79
36
71
13
5
33
77
78
50
23
74
69
76
7
53
22
80
68
63
40
18
47
19
43
58
72
2
39
38
52
55
51
24
75
81
4
21
30
48
42
9
54
66
41
73
37
11
84
44
82
25
45
32
49
8
17
16
29
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.11
11 0.66
2 -0.5
22 0.36
23 0.36
24 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.19
7 0.33
8 0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0001550D00000001
> <PUBCHEM_MMFF94_ENERGY>
3.9364
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578
> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 10231747873182522365
12932764 1 18411420600863096255
14325111 11 18412821408947408205
177051 138 15482675654158236981
18186145 218 18411700976497088089
20201158 50 18409167709948415282
20279233 1 18334857251029243851
20645477 70 18060136535714818183
20671657 53 17917157095794882124
21293036 1 17530688710218529469
22485316 2 15267051558896839453
23402539 116 17968360342766967396
23402655 69 18342735209056434565
23552333 60 17561361794588265402
3248919 1 17313106358292469921
522135 26 18412542089965068045
> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
6.9
1.29
1.09
6.8
0.04
-0.12
0.43
2.31
-1.08
-0.14
-0.21
-0.19
0.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
372.87
> <PUBCHEM_SHAPE_VOLUME>
133.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$