92136
-OEChem-09032119363D
22 21 0 1 0 0 0 0 0999 V2000
3.1916 1.4771 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 -0.2937 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 0.7746 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 -1.0226 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 -1.7156 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 0.4477 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -0.1921 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -0.3788 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0083 0.6356 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 0.2447 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 0.0230 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 0.5751 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 1.4565 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 -1.1978 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -0.3133 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 -0.4841 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 0.7347 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 1.6349 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -1.6523 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 -2.2488 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 1.8757 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2470 0.3787 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 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
9 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
92136
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
44
56
48
49
7
43
5
53
8
52
20
38
10
12
47
30
39
46
18
6
55
35
40
24
50
42
19
36
37
51
23
33
25
1
16
31
15
13
54
4
14
3
11
45
27
22
9
41
28
32
26
17
21
29
34
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
11 0.66
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.99
8 0.33
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000167E800000002
> <PUBCHEM_MMFF94_ENERGY>
6.8157
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17822010925889171716
11062470 55 18412546500733035065
12932764 1 17060327509848587469
14251717 144 18408318895493264918
14325111 11 18412546504991053119
14445660 50 18343310249521908265
170605 34 18410858767622394318
18186145 218 17894631452421089782
190213 19 17346883351049865469
19050596 39 18411699889501006249
20279233 1 17240486892596498467
20645477 70 18338231540762562239
22485316 2 18342452625946239951
23402539 116 17895183402905230884
23402655 69 18411700958953430077
3248919 1 17313117327617812405
581208 293 18408602556803481966
> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
7.99
1.18
0.71
3.19
0.18
-0.01
-0.85
0.39
-0.42
-0.06
-0.06
-0.01
-0.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
374.607
> <PUBCHEM_SHAPE_VOLUME>
121.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$