846
  -OEChem-04162403483D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.5058   -0.8919   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -1.5909    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -0.3014    1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.7304   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -2.2503   -0.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.1662   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.6367   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1660    0.0810   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.1833   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.9580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.4478   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.4366    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.8296    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    1.5760    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    0.4374    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.5696    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.9683   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.2328   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    2.3501   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    2.1051    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    1.3793   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -1.7085    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    2.5623    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    0.5373    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -2.3749   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -3.0633   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -2.2790    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
30
70
108
19
61
68
104
125
121
99
52
109
86
127
38
37
89
63
106
21
129
13
79
93
87
94
128
95
23
92
120
116
39
5
32
71
118
85
43
88
35
17
46
114
124
84
40
55
110
111
24
54
122
42
101
91
2
20
74
77
75
105
7
126
44
103
3
8
10
90
41
34
14
6
83
73
36
115
113
31
12
49
96
131
107
62
4
51
16
53
112
66
60
29
130
100
18
45
81
33
80
76
15
11
25
65
123
27
67
64
9
59
26
117
82
48
119
57
58
69
78
50
28
102
22
47
72
97
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.1
11 -0.15
12 0.66
13 -0.15
14 -0.15
15 -0.15
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.5
3 -0.57
4 -0.99
5 -0.9
6 0.06
7 0.33
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 12 anion
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000034E00000001

> <PUBCHEM_MMFF94_ENERGY>
45.793

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13758077338276074587
10608611 8 18336540538680506269
10980938 120 18342457058431558756
11471102 22 18334860528189504456
11615757 297 17989488549669136952
12251169 10 18411141312045994117
12382932 28 18412825772133027571
12500047 106 17895467008491850973
12696612 119 18408040732189579772
12932764 1 18339095838263149453
13296908 3 18334577931936244012
13693222 15 18335423512354990539
13705890 14 9007055773275125132
13764800 53 16200159840976291567
14144814 61 18272929436101098500
14289901 80 18261956344310234968
15219456 202 18408605837947428097
15309172 13 17846780706322282239
15375358 24 18260822666338873469
15653759 3 18186801361560723344
15775835 57 18060696208275889212
16945 1 18341615880280437956
17834072 14 18188204416350807087
17844478 74 18259982669636217748
18175812 5 18333730199939433596
18186145 218 17846506954161045064
19049666 15 17899972729548177013
200 152 18200299022670451367
20201158 50 18334574594746629147
20279233 1 18334575715896623661
20361792 2 14418137330888044735
20645477 70 18200304408079522742
21730867 7 18410575080784849560
22169311 14 18187644661156637304
2748010 2 17766546964090877692
3248919 1 17458349662446670805
568465 68 18409453613205168144
69090 78 18335415721875211245
81228 2 17386850508826339085
8809292 202 18041843900433317920
9882013 296 18200879594500316731

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
6.63
1.82
1.02
0.85
0.23
0.16
-0.69
1.78
-0.12
-0.1
0.51
0.15
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.214

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$