473141
-OEChem-09032121123D
75 78 0 1 0 0 0 0 0999 V2000
-1.8783 -3.0484 -1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3947 1.4027 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -0.3766 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1702 -0.9954 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3625 -1.0163 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8746 0.4390 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3557 -0.5609 0.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4342 1.0854 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 0.4836 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9220 -2.3050 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 1.1927 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 -1.9797 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 -1.6290 -1.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4237 -0.3595 1.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6107 -1.1175 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -0.3908 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 1.9601 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -1.3088 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -0.0295 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6209 -0.1893 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 2.1317 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -0.5419 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9765 1.2810 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2934 1.0390 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 0.3649 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 0.0849 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 1.0431 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 2.5117 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 0.8288 -2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.3672 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -1.6351 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 0.9798 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 0.1512 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.6517 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 1.5984 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 -2.6420 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 -3.1071 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3792 0.8237 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 2.2559 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -2.7318 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -2.0096 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -1.2898 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -1.0956 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -1.1905 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -2.1413 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 -0.6044 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 2.3924 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 2.5682 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -1.8798 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 0.6371 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -0.0947 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -1.0294 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9941 -0.7571 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -0.5994 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 1.8795 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 3.1866 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -0.3895 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -1.5867 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 1.6417 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.8149 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 1.3117 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.0731 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -3.3674 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 0.2313 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 1.4046 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7484 1.1002 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 -0.9516 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3754 0.1726 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1036 0.7971 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 2.8700 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4768 3.1426 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5768 2.6687 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 1.1708 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5618 1.3905 -3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.2277 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 23 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 42 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
473141
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
4
2
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
13 0.42
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
49 0.15
63 0.4
66 0.4
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
5 14 22 25 26 27 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
0007383500000001
> <PUBCHEM_MMFF94_ENERGY>
87.9433
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.919
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12973890321193030126
10554248 39 18192130643007904606
10670039 82 18130510743117658992
10693767 8 15841271450731688902
10906281 52 18335147440621361289
12011746 2 17560790031562490627
12236239 1 18187919564896753683
12596602 18 17022624169373788248
12954195 1 16917079815040886800
13540713 4 17487320784795931170
13690498 29 17772469242360464078
13782708 43 13758348981619255988
14251757 52 17967531268482773452
14790565 3 18059565833661815153
14840074 17 18113053839731300836
14931854 50 17346589739160390129
15052358 14 17704073993095151318
15064981 194 18202285844751291553
15131766 46 17604430816416349188
15183329 4 17632301155679176486
15196674 1 17988066795920898315
15475509 35 11167938027364175742
15575132 122 18261108543620581436
15840311 113 17240765047236390014
16728300 4 9943263492961051668
16994733 274 17821725035417685596
18393751 57 15213023760166818896
19958102 18 17346328068319897774
2026 5 14333140633013380284
20567600 247 13901908882533059004
20771845 171 18263359205146691358
21033648 29 14490460972533110941
21130935 74 14779541224292944537
21267235 1 17774717658409344963
21279426 13 17704064135818257114
21304303 64 17313103081332981932
21307412 95 16845300466317315414
21315764 119 18272661125884946510
21344244 181 16056874745429645838
21637258 2 12895353279078055494
21682296 61 14620805885736392372
21756936 100 17895198856814701474
22061861 79 15770058345932291980
22122407 14 17458356229600106812
2215653 11 16774079579306080164
22224240 67 15574433211153345409
22393880 68 17774991423392303562
23559900 14 17203030989255358938
23569914 152 15550243761979762916
23569943 247 14907634332558879046
23576562 1 18266456684416540149
27425 322 17967816042068519210
2838139 119 17894911854526733036
335352 9 17988065734631381674
34797466 226 17167858630316920258
350125 39 18059844061891098281
397830 11 15936706924854453248
4058900 60 18337957792052345451
4093350 32 17749108860014367526
4258327 124 18260269672451817623
437815 12 15841836651105483120
5104073 3 12902087757649334780
5265222 85 18130222773896721518
5364581 5 14201695211448982494
56638632 10 16227186992486312942
59682541 52 16559034874695303948
59755656 215 17703788098518089030
6608658 132 18338524044930926400
> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
17.81
2.31
2.18
11.72
0.04
0.12
13.87
-9.21
0.12
-0.78
1.93
-0.02
-2.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.945
> <PUBCHEM_SHAPE_VOLUME>
333.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$