439236
-OEChem-03112023123D
25 25 0 1 0 0 0 0 0999 V2000
2.5618 -0.4663 0.1591 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -0.9374 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 0.3670 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 1.6636 1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 2.5150 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -2.2159 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -0.2625 -1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -2.0039 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 -0.1090 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 1.1907 0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7690 1.2986 -0.8139 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8945 -0.3201 0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 0.0884 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1249 -0.8083 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 1.7626 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 1.1789 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9278 -0.6639 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -0.2345 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 -0.5881 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 -0.3584 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 1.1259 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 3.2344 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -2.6033 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -0.6254 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 -2.7194 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439236
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
1
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
24 0.5
25 0.5
3 -0.55
4 -0.68
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
0006B3C400000003
> <PUBCHEM_MMFF94_ENERGY>
2.3734
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.95
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10993729768155021065
12932764 1 18191876617435635722
13024252 1 15575004896864823241
14128692 85 18264776622016515701
16945 1 18411140212471030305
17844478 74 17203612579456521586
20645477 70 17757826003101266759
20653085 51 8214138585894827831
20671657 53 18114739455633852999
20871998 184 18272929410252303679
21069387 34 15864057746600776802
21524375 3 16667388227449409748
23388829 49 18339366378247882269
23419403 2 17910919691064447481
23552423 10 18191876832141763613
23557571 272 18342172224753622908
25 1 9943541733584035384
3248919 1 16950855699944541802
369184 2 18128527176621736256
81228 2 18115307761216800481
> <PUBCHEM_SHAPE_MULTIPOLES>
245.01
5.01
2.06
1.09
2.12
0.22
0.09
-2.74
0.36
-1.09
-0.15
0.39
0.39
-0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
478.03
> <PUBCHEM_SHAPE_VOLUME>
148.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$