9081
-OEChem-09042102043D
21 21 0 1 0 0 0 0 0999 V2000
-1.6340 1.4513 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 0.7610 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 -1.8428 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 0.1179 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7323 1.1208 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 0.0962 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -0.9500 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 -0.8026 -0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6474 -0.4802 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 0.5284 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 0.4323 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 0.9969 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 2.1332 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -0.9500 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 -1.9292 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -0.8961 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -1.3240 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 -0.1243 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -1.7233 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1138 -1.7610 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 2.3187 -0.7780 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 8 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
7 8 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 17 1 0 0 0 0
9 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9081
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
9
37
27
35
28
15
39
25
38
3
31
36
20
7
40
21
23
32
18
12
4
1
29
5
41
19
24
10
16
14
30
17
22
11
26
33
34
6
13
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.66
11 0.1
12 0.1
13 0.1
17 0.15
18 0.15
19 0.36
2 -0.57
20 0.36
21 0.5
3 -0.99
4 -0.16
5 -0.16
6 -0.08
7 0.09
8 0.33
9 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 10 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
0000237900000008
> <PUBCHEM_MMFF94_ENERGY>
21.6072
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14548733976482497218
12932764 1 18187080646483713384
14325111 11 18412825806904190034
15775835 57 18335422331043844297
19973954 147 18200028581074587088
207724 885 18338521846080821832
23235685 24 18130224852613491273
23552423 10 18260545684019267174
3248919 1 18059850667054972604
369184 2 18341045302296319659
5084963 1 18336542819434260150
> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.69
1.44
0.83
2.55
0.18
0.01
0.16
-0.25
-0.82
-0.02
-0.25
-0.21
0.21
> <PUBCHEM_SHAPE_SELFOVERLAP>
372.779
> <PUBCHEM_SHAPE_VOLUME>
113.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$