86298
-OEChem-09292113483D
49 51 0 0 0 0 0 0 0999 V2000
-2.7622 -5.0750 -1.1918 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 3.1300 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 0.4838 2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 1.2085 -1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 0.3645 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 1.4490 0.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 1.9812 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 1.3711 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 3.2999 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 2.7120 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 0.9198 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -0.1656 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 0.8723 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.0231 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -1.3845 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 0.5303 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 -0.4503 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 0.6629 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -2.4275 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 -1.4456 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 0.2389 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 -0.3177 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -3.5753 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -2.5935 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -3.6584 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 0.3135 -2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 1.5786 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 1.2354 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 2.1188 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 1.0612 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 0.5993 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 4.0804 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 3.6448 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 2.6242 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6690 3.4843 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 1.7679 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 0.8634 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 -0.8848 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -2.3741 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 -0.6276 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 -0.6504 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -4.3971 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -2.6448 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 -0.1996 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -0.4179 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 0.8972 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9939 1.6996 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 2.4366 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 1.5299 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 3 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
86298
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
11
35
29
9
23
16
21
13
34
28
22
3
31
14
17
4
20
27
30
5
33
19
15
24
18
12
7
25
6
10
8
26
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.28
11 0.62
12 -0.06
13 -0.14
14 0.03
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.56
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.28
27 0.28
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.36
6 -0.66
7 0.3
8 0.3
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 14 16 17 18 21 22 rings
6 15 19 20 23 24 25 rings
6 2 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0001511A00000001
> <PUBCHEM_MMFF94_ENERGY>
105.4741
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528
> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18341334409398448965
10815517 723 18057890333019570399
11101153 10 17831860523340935708
11115154 58 17832691754168549199
11578080 2 17915733387145986880
11991303 11 18338249210305594767
12160290 23 18341342183500543963
12714826 92 17915757563653876386
12788726 201 18262520432715105551
13149001 5 17916852621226584625
133893 2 17621331134605242267
13583140 156 18260272962128124744
13681431 1 17259335000029606587
13899415 180 17552337187842493983
13911987 19 18341607062829410001
14251757 17 16415181378665511893
15131766 46 14925943568157652646
15163728 17 18046647615391233773
15463212 79 18335405864255224209
15664445 248 17256802829003737645
15849732 13 17972310716890771586
16752209 62 18341602767650928939
17539 30 18197489830390968199
17980427 26 17198292996499722211
1813 80 17624144093007684295
19958102 18 18343021077457817335
20197701 30 18338231536277300851
21344244 181 17417820500338381599
21756936 100 17532113733518529516
23227448 37 18338236076074005220
23557571 272 17988361593606391640
23559900 14 17244156920423061971
23598288 3 18115319975982276410
26353 1 17693375950978522295
3057174 1 18197215845948037583
3729539 64 17765458464454008606
4015057 19 16917071036512874952
4017518 198 17983563127612059074
4409770 3 18341324591821005063
44802255 64 18190768395698963526
53917941 68 18339628006106962544
59755656 520 18059864921877400667
6669772 16 18128815240047222070
> <PUBCHEM_SHAPE_MULTIPOLES>
529.06
10.49
4.87
2.02
13.07
5.04
0.54
-8.04
1.49
-10.19
2.07
1.08
-0.11
-0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.802
> <PUBCHEM_SHAPE_VOLUME>
298.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$