38222
-OEChem-09042104433D
49 49 0 0 0 0 0 0 0999 V2000
6.9365 0.8452 -0.0644 S 0 0 0 0 0 0 0 0 0 0 0 0
6.6910 2.4186 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5157 0.8090 1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 0.2186 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -0.7546 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 0.2444 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2336 -0.1327 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 -0.3070 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -1.1796 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2783 0.7500 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2819 -0.6073 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6659 0.1413 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -1.5999 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8036 1.1500 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.9902 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1824 0.5557 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.9752 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3750 -0.4402 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.1396 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 -0.4103 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 0.1246 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -1.5762 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 -1.1947 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 0.6634 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 1.0837 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 0.3117 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 0.6770 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 -0.7534 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3505 -1.1172 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -1.9853 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -1.6347 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 1.1904 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1147 1.5606 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 0.2395 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -0.1892 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8146 -0.6865 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7164 -0.2885 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -2.0465 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -2.4369 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7697 1.5669 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6537 1.9867 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2652 0.1638 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9549 1.3188 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3829 -0.2617 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 -1.3972 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -0.4428 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -0.4030 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 0.5535 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 2.9637 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 19 1 0 0 0 0
2 49 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
38222
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
7
22
10
58
30
13
12
54
46
26
29
45
21
56
44
52
27
17
38
32
33
24
35
50
14
43
19
49
8
2
11
25
6
37
34
5
18
23
28
39
59
55
47
53
16
20
51
48
36
31
9
40
15
4
3
42
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
13 0.14
15 -0.14
17 -0.15
18 -0.15
19 -0.01
2 -0.68
20 -0.15
21 -0.15
3 -0.65
4 -0.65
45 0.15
46 0.15
47 0.15
48 0.15
49 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 15 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
0000954E00000001
> <PUBCHEM_MMFF94_ENERGY>
18.1818
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822009805309012763
10162869 55 16515685589530898743
10299344 5 13902189279768208047
106641 1 15646773396659091887
10666366 153 11023828345616156955
11135609 127 17060046121415334544
11315181 36 18131355203462077035
11638347 137 13912320170599254993
12592606 108 10592039164130993973
13668630 136 12319735869299087573
13685833 64 7925915885250743550
13885169 127 9007066760229145463
14026016 60 15912780379750769980
14216079 64 9439407925513091349
14251764 18 17095241436405284495
14251764 46 14562530674569110297
14344974 52 17417804089230997299
14428016 248 18131356294220506385
15152005 1 13683246720575240140
15183329 4 15339123433237212011
15188451 53 11025795388217233623
15510794 2 18342181064234811095
155225 1 18410012156696612764
15690457 1 8502652597940497705
1754911 235 17346312696943350261
1818759 1 10952047871347240605
20735858 18 14273454773543271827
20812841 46 17967527957574321146
21095086 128 12463568479166747905
21095123 145 17703507780085365503
21130991 4 12247137286109461748
21150785 3 17275386504058527711
21792934 111 15430033267062282655
221357 26 16630528427836778338
22224240 67 17603302661461914603
246663 6 10807933773955486399
28498 318 10952051148290943803
29717793 49 13398637173530498114
33532 11 9655582902434518708
33684 2 9439401329745980559
5758199 1 18261111860057831827
59521099 67 12895064133211621778
59682541 35 17530969090506152337
59682541 52 16845301523338225382
6438161 24 9583517616431455659
67123 10 18413107265466026543
> <PUBCHEM_SHAPE_MULTIPOLES>
418.41
35.32
1.35
1
77.99
0.33
-0.08
17.72
0.72
-1.57
0.08
-1.96
-0.01
0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
805.105
> <PUBCHEM_SHAPE_VOLUME>
255.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$