74444
-OEChem-12282220553D
21 21 0 0 0 0 0 0 0999 V2000
-0.6776 0.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 -1.4725 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 0.6956 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 -0.6877 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -0.6164 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 1.7597 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 1.9618 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 -1.1289 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -1.1455 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 1.5163 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 2.6310 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8650 1.9686 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 2.4949 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 1.7847 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 2.6138 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 -0.8720 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -0.6718 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -2.2153 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0257 -0.7818 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -2.2396 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -0.8351 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
74444
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 -0.33
4 0.01
5 0.05
6 0.26
7 0.18
8 0.18
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 4 cation
5 1 2 3 4 5 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000122CC00000001
> <PUBCHEM_MMFF94_ENERGY>
7.8037
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8239880519686021177
161256 15 18339650052047440284
16945 1 18266740358131019394
18185500 45 18192431861832749018
193761 8 18410575093258658533
21040471 1 17906453220996249568
23552423 10 18333733554282459310
241688 4 18335981982478421008
2748010 2 18410852153093261660
29004967 10 18045504380900945195
5084963 1 18202002135536999283
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.91
2.1
0.6
0.15
0.81
0
-0.76
0
-0.12
0
-0.01
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
354.224
> <PUBCHEM_SHAPE_VOLUME>
107
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$