8130
-OEChem-09042103453D
22 21 0 0 0 0 0 0 0999 V2000
3.3867 1.0806 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 -0.6544 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 0.3339 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 0.0765 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 -0.3927 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -0.8850 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 0.5845 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -0.1434 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 -1.3210 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -1.2827 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 1.0134 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 0.9494 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 0.6985 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 0.7612 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 -0.9892 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -1.0867 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -1.5023 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9791 -1.5471 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 0.0437 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 1.2746 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 1.1731 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -0.7746 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8130
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
43
16
9
37
29
40
41
12
6
20
18
27
32
11
44
8
22
39
3
28
2
17
4
31
25
13
38
21
36
15
34
5
33
19
35
10
14
26
23
7
24
30
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
6 0.06
8 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
00001FC200000001
> <PUBCHEM_MMFF94_ENERGY>
-2.0981
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409449180746118607
12932764 1 15769483245073291463
14325111 11 18410573981057145283
14390081 3 18409448089755899144
170605 34 18408041810194735322
190213 19 17346881147710504619
20645477 70 18200031733586253663
20719005 15 18410575089337958283
21293036 1 16200431385851145530
5460574 1 9223229650125527978
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.59
0.95
0.61
2.23
0.04
0
1.64
0.06
-0.34
0
0.04
-0.01
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
278.827
> <PUBCHEM_SHAPE_VOLUME>
104.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$