567939
-OEChem-10111911343D
30 30 0 1 0 0 0 0 0999 V2000
-0.9911 0.3014 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 0.9152 -1.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 -0.2019 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5097 -0.9013 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 -1.1971 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 1.9667 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 0.0651 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 1.7255 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -0.6452 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -2.3301 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 0.3017 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 -1.3468 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 -1.7079 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -1.6083 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 -0.6926 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 0.6757 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 1.8257 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3503 2.9673 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 0.8988 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 0.4871 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 2.1350 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 2.1376 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -1.0613 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -1.4839 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -3.0119 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 -1.9755 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 -2.9305 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 0.7091 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 1.1374 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1078 -0.2266 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
567939
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
5
29
8
34
35
4
21
36
30
9
37
28
25
13
32
10
15
6
3
11
26
27
17
33
20
14
7
24
2
19
12
23
22
18
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
16 0.36
2 -0.9
3 0.55
6 0.27
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 cation
1 2 donor
5 1 2 3 6 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0008AA8300000001
> <PUBCHEM_MMFF94_ENERGY>
10.233
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446
> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18041848299028571930
13024252 1 14201401560197762877
16945 1 18409175398061129455
20653085 51 16914259451556546220
20711985 344 18337654387177726027
20871998 184 18272656765607157703
21061003 4 17631453526239270418
21524375 3 17625819366386349280
3248919 1 18059003978940962662
369184 2 18334293119970352424
81228 2 18338814359023340843
> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.67
2.11
0.96
7.19
0.01
-0.05
0.67
-0.22
-2.07
-0.25
-0.38
-0.21
0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
412.974
> <PUBCHEM_SHAPE_VOLUME>
133.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$