955
-OEChem-10012103453D
26 26 0 0 0 0 0 0 0999 V2000
0.3810 -0.5852 2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 0.3914 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 2.7430 -0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -0.7777 -1.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 2.0899 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -0.7835 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.6473 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -0.6648 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -0.0682 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 0.5485 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7827 -1.8592 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 0.5331 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -1.8743 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -0.6783 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8055 -0.1973 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 1.8298 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 -1.8511 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 -0.3657 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 0.9960 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 -0.5013 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 -2.7933 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 1.4481 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -2.8175 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -0.6904 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 0.2968 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 3.6021 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
955
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
34
15
57
63
54
91
82
30
31
100
99
50
39
101
44
41
21
74
43
29
97
95
84
51
64
58
76
49
98
17
81
23
8
70
93
86
79
78
28
37
75
62
3
89
56
87
19
59
88
26
92
5
12
38
77
22
9
32
47
25
2
67
71
90
60
45
40
96
6
7
35
46
55
72
61
14
10
80
69
94
48
53
42
11
83
36
13
73
4
16
65
18
52
68
33
20
85
24
27
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.63
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
26 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.06
7 0.09
8 0.42
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 15 anion
3 3 5 16 anion
6 7 10 11 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
2
> <PUBCHEM_CONFORMER_ID>
000003BB00000001
> <PUBCHEM_MMFF94_ENERGY>
43.6867
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715
> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410851105295197775
10756046 5 18121497951720520350
11640471 11 17386286459091867996
14420673 8 9798878972219050052
14790565 3 18122906422174629629
15295992 7 12757154597351886526
16945 1 18334566928477912617
17134986 127 17399230850709327357
187816 3 18041277750571336755
192875 21 17749391490252787644
19765921 60 17240473685397925203
20300324 65 18409450289011237332
20361792 2 14764337211488827106
20871999 31 18410000053621022471
21524375 3 17611471826286344704
22169311 14 11169914996288911294
22213442 358 18198901590203814199
22802520 49 17988078876988616682
228727 97 18040994029400395123
23402539 116 18408597080857394806
23557571 272 18272653454561548216
23559900 14 18341888568302784434
2748010 2 18049138241398401675
353137 74 18260543377489837065
4028521 119 18260544502676362292
465052 167 12966272990603742087
4663303 62 17842264054606044297
6786 2 15328495395156414152
7364860 26 17839170059203298625
84936 31 16843306050739940280
> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.98
2.1
1.17
7.73
1.26
0.24
-1.59
-2.82
-1.73
-0.13
0.47
-0.11
0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
629.95
> <PUBCHEM_SHAPE_VOLUME>
168.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$