92105
-OEChem-09232116493D
23 23 0 1 0 0 0 0 0999 V2000
-1.2887 -1.4565 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 -1.2448 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 0.0271 -0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 -0.6098 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 1.4379 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 1.2154 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 0.7433 -0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6171 0.5455 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 0.9789 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -0.9062 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0503 -0.7391 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 0.0084 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 1.0087 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 2.3028 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 0.9552 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 1.8372 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -1.7744 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 1.2377 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 1.0979 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -0.5546 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 1.0355 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -0.4706 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -2.4193 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
92105
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
4
23
10
18
5
6
11
24
13
15
22
8
17
9
3
20
16
12
2
21
19
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.04
11 0.66
12 0.26
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
23 0.5
3 0.05
4 -0.57
5 -0.99
6 0.18
7 0.33
8 0.05
9 -0.3
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 cation
1 5 donor
3 1 2 11 anion
3 3 4 10 cation
5 3 4 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
000167C900000001
> <PUBCHEM_MMFF94_ENERGY>
9.7918
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577
> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17313959514912324068
12897270 3 17967808392214098613
12932764 1 18342452664405754056
14128692 85 18340769350795407108
15310529 11 17676765366661031497
15775835 57 18114185194151533428
16945 1 18337099185123715114
19422 9 18260268529489577394
20201158 50 16845576379089642862
20279233 1 17346306086292141518
20281407 28 16558750096635385452
20645476 183 18334296439901230583
23235685 24 18129374913119502389
23402539 116 18186802470527280444
23552423 10 18261669380391674029
23559900 14 17988640767066115826
2748010 2 18198888374615974081
369184 2 11887672896713347165
528716 315 18408329895030883196
528886 8 17894346661830041864
8030462 33 18261939821623664607
> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
5.27
1.43
0.95
1.82
0.05
0.01
0.2
1.08
-0.92
0.03
0.17
0.17
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
450.114
> <PUBCHEM_SHAPE_VOLUME>
130
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$