82200
-OEChem-10181917103D
20 20 0 0 0 0 0 0 0999 V2000
2.6273 -1.0894 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 2.3136 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 0.3242 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 0.0117 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 0.2363 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 1.0209 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 -1.3067 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 0.7118 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -1.6159 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 -0.6066 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -0.3754 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 1.3207 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 0.4927 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 0.9138 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -2.1041 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 1.4879 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -2.6424 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -0.8474 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 -1.6794 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9469 2.8697 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 4 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 7 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
7 9 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 10 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
82200
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
7
5
10
3
8
6
9
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
3 0.14
4 -0.14
5 0.28
6 0.08
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 donor
6 4 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0001411800000004
> <PUBCHEM_MMFF94_ENERGY>
21.2147
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16674705412828056376
12524768 44 18268702977675384792
12716758 59 18338513032612686570
12897270 3 18410858771922565014
13024252 1 17458073659137001787
161256 15 17684936091159912123
16714656 1 18408602556671431323
16945 1 18261944237050446587
20201158 50 18201719544264508454
20653085 51 16805612434144412230
21040471 1 18192132816239776097
22802520 49 18342464690319639318
23552423 10 18260547822812890226
2748010 2 17829597715208773631
29004967 10 17131829902006688514
5084963 1 18270960141998174760
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.44
1.77
0.81
1.36
0.47
0.03
-0.76
-0.79
-0.4
-0.04
0.24
-0.09
0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
397.831
> <PUBCHEM_SHAPE_VOLUME>
112
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$