194080
-OEChem-09042100233D
26 25 0 0 0 0 0 0 0999 V2000
-2.3453 -1.2824 0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 0.4971 -1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -0.9646 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9660 0.9223 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -0.2104 0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.3978 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 0.3827 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 1.0701 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 0.7071 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 -0.2879 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -0.3905 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 -0.0144 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 -1.8268 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 2.3994 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 1.4257 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.3554 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -0.6254 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 1.8440 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 1.0521 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 0.7149 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 1.6993 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6252 -1.0194 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -1.9602 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -2.0936 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -2.4855 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5377 -0.8315 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 11 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 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
194080
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
77
6
76
2
80
18
5
74
3
8
65
39
33
41
9
35
51
75
73
12
54
23
7
44
11
82
30
47
29
79
61
67
70
49
13
20
16
81
59
66
24
55
56
53
40
19
42
4
28
52
10
57
37
25
58
71
32
78
21
15
14
62
38
43
17
46
27
64
26
31
72
48
63
36
50
34
60
68
45
22
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.51
11 0.57
12 0.72
13 0.06
2 -0.57
22 0.37
26 0.5
3 -0.65
4 -0.57
5 -0.73
8 0.3
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 12 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0002F62000000001
> <PUBCHEM_MMFF94_ENERGY>
10.4273
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17749112188065324268
10751810 167 17458060465250780097
11132069 177 10879994692145218233
122479 349 8069729794308473424
12251169 10 12751229307794111992
12616999 72 16949997019880908858
14123260 362 14418141681521136525
14251717 144 17846498110644236350
14252887 29 18202275927339353288
177051 138 16415481553861191928
17834072 8 18340197510639608373
18186145 218 18335975428743481769
1986462 14 18333726919043290173
20279233 1 18411976996738622256
20281475 54 18342463620904346784
20325693 3 17530969068693712015
20374829 77 18337104575592664018
20645477 70 18202282515687270582
20671657 53 18273218590432154192
20871999 31 17749393697470163115
21119208 17 17240486892522586782
22485316 2 18201716267088137556
22926399 37 13118004387649516487
23402655 69 16950286200292620756
23403322 49 18342458105976512479
23557571 272 18187070738274418404
32948 21 18335697183202408341
42 15 13470693633185376324
449060 62 12829490333608948912
4990 188 18187081754332022736
5374978 207 11312063157645853351
548570 60 11314309459906759094
573450 72 15267344024568285875
94968 8 18202004318071332478
> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
10.1
1.45
1.01
1.15
0.25
-0.08
3.78
-2.62
-1.09
0.1
-0.02
-0.08
0.77
> <PUBCHEM_SHAPE_SELFOVERLAP>
455.534
> <PUBCHEM_SHAPE_VOLUME>
145.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$