30819
-OEChem-09032121123D
29 29 0 1 0 0 0 0 0999 V2000
4.0771 0.0058 -0.3905 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -0.8518 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -1.5815 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 -1.0746 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 1.1770 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 -0.9728 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 0.4631 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 1.5822 -0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 0.9920 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 0.6970 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0312 0.4981 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 -0.7854 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 1.3393 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -0.4067 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 -1.2411 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 0.8836 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -0.7242 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8966 0.5542 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4122 2.0739 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 0.8632 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -1.4421 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 2.3448 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -2.2468 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 1.5686 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1731 2.5522 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9884 1.4987 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 -2.4943 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 1.8691 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 -0.7214 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
30819
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
18
33
23
25
17
26
9
15
13
29
28
22
12
8
20
2
11
14
16
4
34
27
3
19
30
6
35
24
5
31
21
32
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.66
2 -0.35
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.5
28 0.5
29 0.5
3 -0.65
4 -0.57
5 -0.77
6 -0.77
7 -0.7
8 -0.99
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 4 17 anion
4 1 5 6 7 anion
6 11 12 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000786300000001
> <PUBCHEM_MMFF94_ENERGY>
1.4205
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841
> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18335135375805057904
11543360 7 17846782918583932352
11806522 49 18411979195429730577
12119455 92 15213013860325314722
12251169 10 10447927287184766481
12670546 177 18334581251930146534
12670546 56 13118273802300147800
13288520 33 18202846547872223607
13296909 8 11169916091468524963
14252887 29 10447926175009932228
14576447 43 18337382825033409891
14911166 2 18186804685954873490
17349148 13 18040995133528639656
17834072 33 18272089426692810796
1813 80 13470411097209423320
18186145 218 18261664926452669789
200 152 18272651242558419410
20432913 95 14189575221666520060
20645477 56 13912327875875929521
20645477 70 16733262340365690506
20871999 31 18411692180636018687
21267235 1 18410860979857690363
22094290 60 17418095386455230593
23379529 103 17912647101099365255
23402539 116 18260828168329051788
23402655 69 18261670364197751653
23557571 272 17131270143256660288
23559900 14 18202558480489998568
351380 180 13045940226865367599
4990 188 18273218573505122092
633830 44 17385729053941076314
> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
10.24
1.5
1.07
3
0.01
-0.19
-0.49
-2.83
-0.79
0
0.28
-0.05
-0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
631.869
> <PUBCHEM_SHAPE_VOLUME>
183.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$