6076
-OEChem-02282313283D
34 37 0 1 0 0 0 0 0999 V2000
4.5156 0.2791 -0.6420 P 0 0 2 0 0 0 0 0 0 0 0 0
0.8542 -0.0149 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -0.6361 -0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 0.6259 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.5134 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 1.6927 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8209 -0.3381 -1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 0.0756 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 1.9002 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -1.6203 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0567 -0.6269 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 1.7291 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -0.2287 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1801 -0.1747 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8240 -1.1619 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0169 -0.7498 0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1482 0.9272 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -0.3579 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 1.4386 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 0.7881 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 0.6214 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -1.6551 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 0.7525 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -1.1268 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -1.0775 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -1.6175 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 1.9107 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.9847 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -3.0705 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 2.0441 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 2.1878 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 -2.6398 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 1.5821 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 2.6617 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 31 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 19 2 0 0 0 0
9 20 1 0 0 0 0
10 18 2 0 0 0 0
10 22 1 0 0 0 0
11 21 1 0 0 0 0
11 22 2 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
22 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6076
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
4
7
5
6
3
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.5
32 0.15
33 0.4
34 0.4
4 -0.55
5 -0.68
6 -0.77
7 -0.7
8 0.05
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 12 cation
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <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>
3
> <PUBCHEM_CONFORMER_ID>
000017BC00000001
> <PUBCHEM_MMFF94_ENERGY>
38.6226
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.751
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131344198795684251
10498660 4 18410571777665264329
11089746 13 17168144572581760652
12236239 1 17458060460676088562
12390115 104 18128821833729493113
12403259 415 18201155542033387936
128620 24 18202562895109704045
13533116 47 16370714907924334064
13631057 29 16154566448379302451
13760787 5 15626223541389136345
14350574 20 17489875951092279622
14420673 8 10159164725635794436
14528608 73 17967533514539406332
14739800 52 17970336230431330448
14790565 3 17907863903897177857
15183329 4 18261404300296812006
15209289 33 12175619568605266733
15375358 24 18341884191578083627
15961568 22 18190455146628809436
16988056 13 14944738121723434749
17844677 252 17060342937297652113
18186145 218 17703794730037271418
18681886 176 18336827593357577196
19784866 140 16773802459104558178
200 152 16343703227107630859
204376 136 15502375633957644224
20645477 56 18335699404544369581
20645477 70 17131830936930361183
20871999 31 18409163329677976239
21267235 1 18337958991160142827
21637258 2 14261349111866648476
21857420 4 16332966749534359950
221357 26 17560799900965184176
23402539 116 18333166180507513414
23557571 272 18412552024150642079
23559900 14 18340482257848706834
2838139 119 17970075646085662812
2871803 45 17988922253883295192
296302 2 16008746913931827531
3060560 45 17775278361909935908
3323516 105 17775286083992193274
3472631 163 18040432162311677557
34797466 226 18272099347613792308
351380 180 18259706709645370076
3545911 37 18410857638140778615
465052 167 13757781681528783909
474 4 16950572120323209972
4990 188 17418377995450766276
5104073 3 18339078190596316139
5281201 14 17418095425247326784
542803 24 17530963579277108409
57724786 102 14779846978223511342
59755656 215 18341333306114411718
67856867 119 18261104150153581682
7495541 125 17917995005539174714
> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
11.58
1.79
1.16
0.18
0.23
-0.21
-2.09
3.55
-1.14
0.25
1.39
-0.2
0.44
> <PUBCHEM_SHAPE_SELFOVERLAP>
861.016
> <PUBCHEM_SHAPE_VOLUME>
217.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$