122250
-OEChem-10201907433D
29 29 0 1 0 0 0 0 0999 V2000
-3.0331 0.0605 0.0001 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 0.8357 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -2.3643 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 -0.5662 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 0.2288 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1448 -2.7386 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 3.4296 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 1.6140 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -0.5612 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3080 -0.1785 -0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -1.3783 0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3996 0.0000 -0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4352 -1.5725 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3906 1.0977 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4589 -0.3770 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8692 2.4705 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 -1.5333 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 0.0234 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -1.7438 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 1.1466 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -0.3189 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 2.5035 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 2.7547 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -2.2055 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 0.2170 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 -2.6054 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 3.1643 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 2.2229 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -0.4034 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
122250
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
19
14
8
3
13
18
17
16
12
20
11
9
7
4
15
2
6
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.77
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
0001DD8A00000001
> <PUBCHEM_MMFF94_ENERGY>
3.6038
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.102
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411418380096238638
10967382 1 18410854378007497308
10980938 120 18412826867497524006
11471102 20 18409722941872064023
11471102 22 18262252083005061675
13140716 1 18121777502609372240
13380535 21 17975707400012988228
13380535 76 18339356491270343318
14251717 144 18410567384066500143
14648413 74 18192432085434714666
15442244 35 18197498424361785193
15775835 57 17989207053523343563
16945 1 18339083795185563278
18186145 218 18272381909385643695
193761 8 17977946014292853486
20511035 2 17913199043245752198
20559304 39 18411983580575703757
20606313 2 18410286991178811975
20645477 70 18408315610339097367
20671657 1 18340491183017348092
21524375 3 17912649295484027588
21639500 275 18338502145081672629
22094290 62 18338796844125693096
2334 1 17689998264095104788
23402539 116 18270951354985905526
23526114 1 18339641114294330919
2748010 2 18194673779295769596
63268167 104 18342458114587474739
7364860 26 18340768229756292884
81228 2 17616540557894866336
> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
5.55
2.95
0.8
4.31
1.12
-0.13
0.06
-0.18
-2.06
0.05
0.42
-0.08
0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
547.11
> <PUBCHEM_SHAPE_VOLUME>
169.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$