70243965
-OEChem-10081921003D
23 23 0 1 0 0 0 0 0999 V2000
1.2297 -0.4224 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5883 -0.9362 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -0.0546 1.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 0.6425 0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9311 0.2212 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 2.1627 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 -0.0632 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 0.9224 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 -0.8677 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 0.5346 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -1.2556 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 -0.5544 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -0.3292 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 0.3494 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 2.5245 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 2.4615 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 2.6890 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 1.7609 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 -1.4242 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 1.0770 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 -2.1041 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5976 -0.8573 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -1.1481 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
70243965
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
9
5
7
10
8
11
4
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.72
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.57
4 0.2
5 -0.14
7 0.51
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 13 anion
6 5 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
2
> <PUBCHEM_CONFORMER_ID>
042FD67D00000002
> <PUBCHEM_MMFF94_ENERGY>
31.1606
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17632292389139248412
10465860 250 18334844009787670696
10465860 71 18040726848290973990
11031198 65 10809331248390828881
124424 183 18335409158389631849
12932764 1 17530688709865270312
13296908 3 18343582928020474694
14115302 16 17894917334313853567
15207287 21 18412255147247556927
15219456 202 18264483060780697209
15501101 241 17203327801898029504
15775835 57 11963390768975534025
16945 1 17968096369834650869
18186145 218 17967533462799416564
20201158 50 18412263926155194759
20279233 1 18413384341209445842
20281407 28 18409733971216211203
20645476 183 16515689965485304419
20653085 51 14345802668673382127
20711985 327 17418097628270026728
20711985 344 18053952757623930712
21061003 4 18130796654526047705
21119208 17 16588022403064877007
21501502 16 18263930002347896541
22445834 79 15410625735227055471
23236772 104 14548730729397706535
23402539 116 18115291316092563997
23559900 14 18261665988058327570
2748010 2 17898004879139651729
3082319 5 16588031212048082294
369184 2 15339123424921161827
77492 1 15554445236253031129
81228 2 18055085267338041208
81539 233 17974569397078735748
> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.86
1.4
1.14
1.05
0.52
-0.13
-1.91
-0.61
-0.25
0.28
0.39
-0.06
0.69
> <PUBCHEM_SHAPE_SELFOVERLAP>
519.463
> <PUBCHEM_SHAPE_VOLUME>
141.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$