151031
-OEChem-09042102523D
19 19 0 1 0 0 0 0 0999 V2000
-0.6172 1.0659 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -0.4619 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 1.6457 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 -0.2088 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 1.0159 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -1.7216 0.7679 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -0.2949 0.9041 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3394 -0.3337 0.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8757 -0.9034 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -0.1321 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 0.3289 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 -0.7735 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 0.1841 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -1.9733 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -0.7254 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 1.7644 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 -2.1930 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.7411 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 2.0985 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 11 2 0 0 0 0
5 10 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 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
151031
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
23
27
15
9
14
13
17
21
25
7
1
26
18
16
5
3
8
19
20
2
24
6
10
11
4
22
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.32
10 0.57
11 0.66
16 0.37
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.39
6 -0.99
7 0.28
8 0.33
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 11 anion
5 1 5 7 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
3
> <PUBCHEM_CONFORMER_ID>
00024DF70000000C
> <PUBCHEM_MMFF94_ENERGY>
15.0142
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14783262078529703714
12897270 3 18336266841999870717
12932741 1 15864361203035413835
14128692 85 18267295443957474754
15775835 57 18187933841341678469
16945 1 18334017206770581433
21028194 46 17313954150455875888
21040471 1 17313393391025452930
23552423 10 18270963436333341559
369184 2 12324518804867095301
5084963 1 17968930894970706171
8030462 33 18335424547384066979
> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
3.65
1.32
1.14
1.64
0
0.18
0.13
1.08
-0.64
-0.21
-0.24
-0.03
-0.49
> <PUBCHEM_SHAPE_SELFOVERLAP>
392.795
> <PUBCHEM_SHAPE_VOLUME>
112.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$