241519
-OEChem-10041915513D
22 23 0 0 0 0 0 0 0999 V2000
0.9036 1.4325 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 -0.7362 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 0.8534 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 -1.2833 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 -1.1380 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 0.6064 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 1.6274 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 -2.7786 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 -0.3405 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 1.2567 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -2.2165 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 2.7132 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -3.1612 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -3.1808 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -3.1604 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 -0.7957 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 1.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 2.0286 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.7211 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 0.5291 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 19 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>
241519
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 0.48
8 -0.15
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 1 2 7 cation
6 1 2 3 4 5 7 rings
6 3 4 6 8 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0003AF6F00000001
> <PUBCHEM_MMFF94_ENERGY>
33.8481
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575101879903847
12423570 1 14744404581499978004
12524768 44 18191589653316673383
12897270 3 18410855456007371869
13380535 21 18338813208024690545
13380535 76 18408600366196113771
14325111 11 18410575097664356640
14614273 12 18261101963793688517
14648413 74 18121501250107132513
15775835 57 18343025505605716753
16945 1 18266741272932686181
17990270 104 18122905326419203875
193761 8 17978509737103102116
19973954 147 18194966240614284825
20645476 183 17751093598676996774
20645477 70 18267860597946387919
20871998 184 17911246335974593254
21040471 1 18338799047464703108
21501502 16 18339357449126892273
2334 1 18410575110643924742
23402539 116 18126554850324792262
23402655 69 18341316813809078533
23463225 33 18334288735046113722
23552423 10 18264772064845406279
241688 4 17042324935194369050
2748010 2 18410015437650375614
369184 2 16370718253487605145
43471831 8 18335978735736554194
5084963 1 18130793420289066752
528886 8 18410851105126308329
53812653 166 18343579676630303976
54173680 148 17904764732340974242
63268167 104 18339925896548944297
7364860 26 18198060279235871478
> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
4.12
2.29
0.6
0.43
1.25
0
-1.6
0
0.51
0
-0.02
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
515.61
> <PUBCHEM_SHAPE_VOLUME>
128.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$