5255
  -OEChem-04162405063D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.6943   -0.8837   -1.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -3.1164    0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -2.1878    2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.8026    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    2.3295    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.2532    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    1.3546   -1.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -1.9095    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.7489    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -0.1407   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.4594   -0.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6338   -0.5349   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.2979   -0.1320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6902   -0.5182   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    1.7919   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.5380    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.2596    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.6116    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.4315   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -1.2121   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.4396   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -2.1876   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.0368   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -1.1445   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.0652    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.3721    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.0175   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    2.1170   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    0.0565    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.1811    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.3244   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -1.5297   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -2.3624   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -0.6008   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -3.6457    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    4.3303    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944    2.8990    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5255

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
94
43
75
36
18
93
106
69
96
47
71
110
65
40
64
57
87
77
92
76
37
74
90
5
88
112
108
14
49
99
80
42
91
45
51
31
66
101
26
79
85
109
63
27
30
72
107
60
98
102
52
10
13
46
78
61
104
25
95
53
68
70
73
17
28
97
55
100
86
8
103
58
48
39
24
22
38
16
32
89
41
21
54
9
15
12
50
56
67
62
3
111
81
59
84
20
33
44
6
4
29
82
19
2
35
7
23
83
105
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.73
11 0.36
13 0.36
14 0.57
15 0.06
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
20 0.57
21 0.06
26 0.37
3 -0.57
31 0.37
35 0.5
36 0.5
37 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 2 3 17 anion
3 4 6 18 anion
3 5 7 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000148700000001

> <PUBCHEM_MMFF94_ENERGY>
31.581

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.154

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17969213598139473055
10366900 7 18339642355592718107
10498660 4 18342175548689623108
10670039 82 18338530724306491076
11578080 2 17604979334963183973
12633257 1 18050285860543481371
12788726 201 18342453717221289731
13583140 156 17390519497660862297
14787075 74 18047191031648445231
18222031 100 17631434817963401903
21501502 16 18339078173036384611
21524375 3 18261671562883855014
23559900 14 18194104240562446319
23598288 3 18201147751105060045
23598291 2 18192149300319087294
312423 11 18339640036205116942
34934 24 18338509863228061415
392239 28 18192437586992357194
474 4 18113907078271921028
532947 4 17767112478008561745
53777708 50 18339360743082251090
5486654 2 18190182475759347623
7097593 13 17758111497444348915
7615 1 18264481785101271295

> <PUBCHEM_SHAPE_MULTIPOLES>
375.25
9.28
3.69
1.37
1.5
1.83
0.05
1.34
-1.5
-0.13
1.8
0.24
-0.35
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.922

> <PUBCHEM_SHAPE_VOLUME>
221.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$