469
  -OEChem-10012102443D

 22 21  0     1  0  0  0  0  0999 V2000
    3.1916    1.4771   -0.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.2937    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.7746    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.0226   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -1.7156    0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.4477    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.1921   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.3788   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0083    0.6356    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    0.2447   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    0.0230   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    0.5751    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.4565   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -1.1978    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -0.3133   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -0.4841   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.7347    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    1.6349   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.6523    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.2488   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.8757   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.3787    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
469

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
84
46
67
89
62
7
82
59
55
41
80
70
91
35
85
39
42
43
83
17
72
76
57
12
78
60
92
15
81
69
37
11
77
4
90
87
61
73
71
79
88
45
48
53
68
32
27
25
33
36
6
54
65
34
31
5
20
2
16
66
64
22
58
29
38
51
14
86
24
52
63
40
8
18
74
56
49
44
21
50
10
3
13
30
23
47
9
26
19
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
11 0.66
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.99
8 0.33
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 cation
1 5 donor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000001D500000001

> <PUBCHEM_MMFF94_ENERGY>
6.8157

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17822010925889171716
11062470 55 18412546500733035065
12932764 1 17060327509848587469
14251717 144 18408318895493264918
14325111 11 18412546504991053119
14445660 50 18343310249521908265
170605 34 18410858767622394318
18186145 218 17894631452421089782
190213 19 17346883351049865469
19050596 39 18411699889501006249
20279233 1 17240486892596498467
20645477 70 18338231540762562239
22485316 2 18342452625946239951
23402539 116 17895183402905230884
23402655 69 18411700958953430077
3248919 1 17313117327617812405
581208 293 18408602556803481966

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
7.99
1.18
0.71
3.19
0.18
-0.01
-0.85
0.39
-0.42
-0.06
-0.06
-0.01
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.607

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$