6254
  -OEChem-04232418133D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.5647    3.2601   -0.8596 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    3.2607    0.8604 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -2.3362    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -2.3360   -0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -2.1963   -1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -2.1959    1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -0.4888    0.9666 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7771   -0.4898   -0.9682 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5115   -2.0706    0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -2.0711   -0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8691    0.4128 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7191   -0.8697   -0.4136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5264   -0.2762   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.2761    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.0262   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.0254    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.0957    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    0.0955   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.6890   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.6894    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.3980    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    2.3979   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    1.4328    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4323   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -1.6638   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -1.6636    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    0.3921   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    0.3931    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    3.4353    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    3.4352   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706    1.7633    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.7625   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -3.2679   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.2675    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 26  1  0  0  0  0
  4 34  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  CHG  4   7  -1   8  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
6254

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.1
10 -0.52
11 0.91
12 0.91
13 0.09
14 0.09
15 0.1
16 0.1
17 0.13
18 0.13
19 -0.15
2 -0.1
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.63
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
34 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 8 anion
1 9 acceptor
3 3 5 25 anion
3 4 6 26 anion
6 13 15 17 19 21 23 rings
6 14 16 18 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0000186E00000001

> <PUBCHEM_MMFF94_ENERGY>
87.6668

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.342

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894916238791231787
10616163 171 18411135801233655820
10759866 29 17971192526323163130
12553582 1 18338503196974132809
12596599 1 17845673532799904100
12633257 1 17704077321626435469
12788726 201 17699846220194252688
13140716 1 18194392308508999025
13402501 40 18410858758663058127
13533116 47 18055629766886853461
14251757 5 18339369574046578334
14279260 333 18262518066842707986
14341114 176 18411426141492480841
15196674 1 18410856563935218085
15537594 2 18339650047816030037
17909252 39 18200602406629000258
1813 80 17603863455289233309
19319366 153 18040716987273669258
19591789 44 18410856563934958245
20291156 8 18410569587105472712
21634736 98 18408885123044991568
21857420 4 15545389847444599126
221357 26 18411139151513926894
23559900 14 18337382842545809313
23566358 27 18265899248826658005
350125 39 18410295779003808733
44880168 125 17489024847256343078
463206 1 18337674242537189824
6287921 2 18122057869205757336

> <PUBCHEM_SHAPE_MULTIPOLES>
485.85
10.56
3.83
1.14
0.01
1.15
0
-4.57
0
0
0
0
-0.34
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.64

> <PUBCHEM_SHAPE_VOLUME>
273.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$