13143575
-OEChem-12282222173D
28 29 0 1 0 0 0 0 0999 V2000
2.3256 -0.9784 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 1.4015 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1730 0.8884 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 0.3780 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 -0.4925 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -1.3673 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 1.6963 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 1.7624 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -0.9974 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 -0.1169 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 1.2592 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -2.7843 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -0.6488 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 2.3343 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5149 0.6750 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 0.3521 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 0.8053 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 2.4573 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 2.0732 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 2.8367 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -2.0665 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 1.9513 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -2.8153 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -3.4043 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 -3.1955 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 -1.6104 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 0.0331 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -0.7857 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13143575
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.7
10 -0.14
11 -0.15
12 0.06
13 0.14
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.25
5 0.09
6 0.3
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 6 rings
6 3 5 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00C88E1700000001
> <PUBCHEM_MMFF94_ENERGY>
37.818
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411697729169528923
12524768 44 17979911605796331955
12696612 119 18335703784619525920
13380535 220 17977956686975328300
13380535 76 18336543918940951147
14251717 144 18340759446959713727
15775835 57 18130785728002672088
16945 1 18411700945999670417
17990270 104 18337954463383651331
193761 8 18196091028056142961
19973954 147 18267585710842737105
20201158 50 18408880711828566667
20511035 2 17984696714886778197
20559304 39 18411419513956970961
20645476 183 17680717217620095636
20645477 70 18409161117859742999
21040471 1 18195807599001058032
21501502 16 18410297965157993201
2334 1 18050848011564758131
23419403 2 16033718832906457585
23463225 33 18335697256232397257
23552423 10 18336270033271367299
241688 4 17688594861966636266
2748010 2 18410852161598598789
5084963 1 18412262804973467417
528886 8 18339637974599339073
53812653 8 18264777738507968212
7364860 26 18272089349093229678
> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
4.34
2.37
0.83
3.02
0.97
-0.1
-0.09
0.09
-0.97
-0.45
-0.45
-0.17
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
557.16
> <PUBCHEM_SHAPE_VOLUME>
145.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$