53477768
-OEChem-03232313243D
57 61 0 1 0 0 0 0 0999 V2000
-5.6191 1.1157 -0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5605 -1.9887 -1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4221 0.0057 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8224 1.2914 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -0.6523 0.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1143 -0.9062 -0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2174 0.5611 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2527 0.3644 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2498 0.1741 -0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6556 0.4730 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3905 1.8089 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 1.6580 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 -1.1196 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5799 -1.7654 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -2.1392 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 -1.0539 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -2.3618 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 1.4248 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 0.4332 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -1.4111 0.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3652 0.0515 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.0653 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 1.1336 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 -0.1373 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 1.9746 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.4554 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -1.1091 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 0.4879 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 2.7006 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 1.9906 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 2.5367 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 1.6974 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.9095 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -2.2625 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -2.5332 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 -2.0303 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 -3.0358 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5860 -1.3580 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -1.3557 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 -2.6464 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 -3.2135 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 2.2746 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.7339 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 1.3372 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 0.3009 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -0.4122 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -2.1081 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 0.9415 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -0.0437 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 -0.8104 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.9027 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 0.6328 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 2.1517 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 0.9134 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -2.2657 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 3.0547 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -0.7190 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 54 1 0 0 0 0
2 20 1 0 0 0 0
2 55 1 0 0 0 0
3 4 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477768
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
18 0.18
2 -0.68
20 0.46
23 -0.18
24 -0.33
25 0.14
3 0.3
4 -0.71
54 0.4
55 0.4
56 0.15
57 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
5 3 4 23 24 25 rings
5 5 7 10 14 16 rings
6 5 6 7 8 11 12 rings
6 6 8 9 13 15 17 rings
6 9 13 18 20 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0330018800000001
> <PUBCHEM_MMFF94_ENERGY>
90.4483
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.992
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253121688901401
10366900 7 14405181764193371503
10411042 1 17689995631465977050
10906281 52 18338253646974837868
11132069 177 18186524306616848847
11370993 70 18335697256580641322
11578080 2 16662595567959100423
11595378 159 16950829337261582308
12011746 2 18410859867518942724
12107183 9 17764029068987648872
12236239 1 17703790310078086633
12403259 415 18187364281380678764
12403814 3 17458344144109917381
12596602 18 18131362886583583091
12633257 1 18336533998004185120
12788726 201 16916797227551589321
128620 24 18413388734950355732
13140716 1 18118409680965777193
13224815 77 18408322172732607843
13402501 40 18408884066045024632
13675066 3 17967537865446590131
14341114 176 18410297990685099952
14341114 328 18272651242268450960
14787075 74 18340200890277476506
14790565 3 18410579517164800256
15081414 286 18410581673570659700
15163728 17 15481006514673300985
15196674 1 18409448089613688819
15238133 3 14707484733533564709
15536298 74 18411983541984126182
15788980 27 17458062668452912741
1601671 61 18408322211698569248
17349148 13 17240205438746386452
17980427 23 17968380164056707485
1813 80 16950003629656086420
18186145 218 18335139765140334615
200 152 17989485233980654217
21033648 29 18114725097237215005
21236236 1 18338796835820790107
21267235 1 18409736149270999946
21279426 13 18337953376830648702
21421861 104 18041268864901251978
22182313 1 17895185541830677750
23227448 37 18341047531469119350
23402539 116 18341325682103927277
23557571 272 18341898549300683499
23559900 14 18412826863746109462
296302 2 18343865519715127527
335352 9 18410573990469915478
34797466 226 16773524372609331993
34934 24 18409724041890015767
350125 39 18408604768991487096
3545911 37 18409166618968758152
3633792 109 18339354155699769037
3680242 22 18334854970554766450
392239 28 18410014342370626369
4325135 7 18201435926220475535
4340502 62 18410009949135747952
474 4 18412545422580270832
474229 33 18408882970680593010
5104073 3 18408324375871632907
542803 24 17561367279003208441
5486654 2 18410577318188686108
59755656 215 18411141312320184094
633830 44 18272933778160320543
8272917 22 18202568350309182838
9709674 26 18410016558911568586
> <PUBCHEM_SHAPE_MULTIPOLES>
492.79
11.94
2.24
1.12
1.57
0.59
0.33
-3.51
-1.87
0.63
-0.19
-0.73
-0.14
0.41
> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.038
> <PUBCHEM_SHAPE_VOLUME>
266.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$