10917
-OEChem-02282312523D
26 25 0 1 0 0 0 0 0999 V2000
-0.0831 -1.5880 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 1.0108 0.2338 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1834 -0.1386 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 0.2883 -0.0512 N 0 3 0 0 0 0 0 0 0 0 0 0
0.5711 0.6320 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -0.6098 0.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6908 -0.3131 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -0.7176 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 1.5518 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 -0.3442 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 0.2284 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 1.0771 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 1.3908 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 -1.0357 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -1.3104 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -0.3996 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 0.3566 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 -0.6189 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -1.7436 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -0.4723 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 1.9574 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 2.2691 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7958 1.2961 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 -1.2852 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 0.3348 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 -2.3846 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 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 10 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
M CHG 2 2 -1 4 1
M END
> <PUBCHEM_COMPOUND_CID>
10917
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.11
11 0.91
2 -0.9
26 0.4
3 -0.9
4 -1.01
5 0.5
6 0.28
7 0.5
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 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>
00002AA500000002
> <PUBCHEM_MMFF94_ENERGY>
38.5747
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11746935399599325011
11031198 65 18341903956817022235
11769659 78 11599462260236985964
12716758 59 16271929298574679851
12897270 3 15769777965565567248
12932764 1 17385445427117276026
14325111 11 18260831522529672449
14390081 3 18040436620018127881
15775835 57 17894915152127666604
16945 1 17896026681142489274
20281407 28 10807931561741412865
20645464 45 17968098667642128376
20653085 51 18341623594110364161
21028194 46 17386001750168164129
23552423 10 17703518687772398335
29004967 10 9871749074487852958
3248919 1 18343300374896170523
369184 2 17530962518446501723
5084963 1 17846507984699845674
8030462 33 16773529810100901106
> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.95
1.25
1.18
1.43
0.14
0.28
1.58
-0.34
-0.47
-0.05
-0.19
-0.19
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
381.135
> <PUBCHEM_SHAPE_VOLUME>
128.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$