454891
-OEChem-03242314323D
38 41 0 1 0 0 0 0 0999 V2000
-0.4827 -0.3817 1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 1.8993 -0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 -1.7682 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 0.7485 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 -0.9552 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 1.8783 0.9825 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3884 0.7641 1.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5155 1.0580 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 2.6997 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 0.3409 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -0.2027 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 0.9179 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 1.3970 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -0.6607 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -1.1658 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 0.4723 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 0.4346 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -0.8381 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -1.0911 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -0.5285 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 -3.0372 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6821 -1.9812 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 2.5294 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 1.1117 2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 3.3927 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 3.3117 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5113 2.3866 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -1.1174 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -2.1231 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 0.9114 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -1.8708 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 -0.0276 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -3.5556 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0888 -3.6515 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -2.9522 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 -2.9095 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1632 -1.6459 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 -2.1974 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
454891
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
8
4
2
7
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.53
5 -0.36
6 0.14
7 0.42
8 -0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 11 rings
6 10 12 14 16 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
6
> <PUBCHEM_CONFORMER_ID>
0006F0EB00000001
> <PUBCHEM_MMFF94_ENERGY>
88.0938
> <PUBCHEM_FEATURE_SELFOVERLAP>
46.068
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18334853913660547121
10498660 4 13912597299169509687
10948715 1 7997975660805088264
11046707 91 18059861619232146326
11796584 16 18271805687894009918
12363563 72 17917994983558001032
12390115 104 8862936204295808066
12553582 1 18336267851211833592
12633257 1 14764627533987540662
12670546 177 17894910724079662286
12892183 10 11167943567160149077
13103583 49 14477245967832670134
13544653 18 17418087719927986176
13965767 371 11023568872839116138
14251764 30 18118138076526104859
14848178 5 18130228156018738334
16945 1 18336823074498360625
1813 80 16702030810782880624
193927 3 17846788403183348958
19784866 240 18202570592071056027
19862831 5 18040152903015741232
200 152 18187938235752325596
20775438 99 17619050077227501071
20871999 31 18186803573547852787
21475661 188 11025796517672644438
21713013 43 18260542368415330255
21756936 100 8357962339650745682
22182313 1 17387995302362829952
22393880 68 18186516605476840606
231179 274 12396293764250167558
23227448 37 11386955296871019070
23379529 103 18267590284909853351
23402539 116 18337399219076325600
23557571 272 18200010873003937224
23559900 14 18340759386809131192
25 1 15430037626016529952
2748010 2 16815193861894898769
2838139 119 15140678077430214854
4280585 95 18334288739631205236
44062 13 18410288125641385879
46194498 28 17897444115092586415
463206 1 18342175621878419735
49207404 50 10447652439058003893
58807428 26 12750972043585108877
633830 44 14996835495023038801
6669772 16 17411900970522226608
7064713 232 11240000061623158330
7808743 9 7925618991220251110
7970288 3 18343869939168845782
90316 7 13830140507250455827
9709674 26 18116431638336023425
> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
9.57
2.49
1.51
4.03
0.42
-0.17
8.13
4.77
-1.33
0.2
0.16
-0.12
0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
948.012
> <PUBCHEM_SHAPE_VOLUME>
223.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$