5344820
  -OEChem-04162411233D

 32 33  0     0  0  0  0  0  0999 V2000
    0.2847    0.0961    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -2.1257   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.3054    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287   -0.3910   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.9292    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    0.4485    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -0.4627   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.8311    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.2726   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -1.2868    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.8169   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    0.9352    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.9378   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    0.2586    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    0.5908    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -1.0529   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -1.3132   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.2656   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    1.0137    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -1.4829    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    2.2697   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -2.2857    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.4765   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291    2.0218    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316    0.4905    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    0.6768   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.8787   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -2.3302   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285   -0.4449   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    1.8654    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    2.6226    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    2.2683    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5344820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
101
34
37
21
123
98
128
76
8
125
112
117
32
23
108
71
79
3
131
116
11
53
68
114
80
105
135
67
69
104
127
103
16
54
94
33
10
85
50
132
137
82
61
113
44
7
136
15
74
133
90
26
59
6
58
78
19
30
5
93
107
51
25
63
57
22
92
46
17
72
109
4
31
95
118
24
39
100
119
134
29
18
89
2
40
70
47
87
28
62
55
110
9
86
130
65
81
45
126
36
27
49
96
138
35
60
20
42
12
13
75
38
129
91
43
106
52
115
66
83
14
97
73
77
84
56
111
120
99
48
124
121
64
102
122
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.09
10 -0.15
11 -0.15
12 0.14
13 0.63
14 0.4
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.4
32 0.4
4 -0.51
5 -0.85
6 -0.14
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 4 5 15 cation
6 3 14 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00518E3400000001

> <PUBCHEM_MMFF94_ENERGY>
55.9728

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18259983777521554063
10354089 29 18260266357000828236
10595046 47 18409448089660901713
10688039 33 17095519574430219028
10937287 8 16595652146437401332
10968037 39 18412824699214136407
11315181 36 18273216417880049513
11724838 91 18335699485742449558
12107183 9 17615966608340238033
12166972 35 18113339721671861940
12236239 1 18410854356559054014
12916748 109 18272373066559775068
13167372 99 18337673014261374384
13167823 11 18335699420985910035
13533116 47 17240756234406695098
13631057 29 18271523217265926415
14123256 10 18412261761749958591
14251764 18 18259981583758175330
14341114 176 18335987484526575818
14341114 328 18411418388733522755
14528608 73 18411140263746829044
15196674 1 18410575067493759263
17834072 33 18410011048098762467
17834072 8 9151178636325540363
19489759 90 14779542383806993597
200 152 18411698781689516153
21033648 29 16009015233191732493
21065198 48 18337390439967792624
21267235 1 18410582777002448495
23272321 79 18410856585409606348
23402539 116 18334572447479330431
23536379 177 18407759222541647481
23559900 14 18341040909178201177
26918003 58 17821451270170326745
300161 21 18261106357719064911
34797466 226 17489877067304073196
351380 180 18260830401669847664
3545911 37 18408323293987928502
4073 2 17967540098503030730
4214541 1 18409448055744528261
42788 4 18410573980856490339
4325135 7 18411136952622384559
4340502 62 16805321098387078850
474229 33 18411701006119130775
5104073 3 18409169874701604003
5283173 99 17896027768365775813
542803 24 18333168362440466483
5486654 2 18342740736410280047
59682541 35 18340491179070599371
59755656 215 18342746182961789190
59755656 520 17894625989518822658
67856867 119 18262521514741045685
7495541 125 18131346444715511616

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
16.13
1.64
0.66
0.62
0.1
0
-2.23
0.63
0.11
0
-0.18
0
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.243

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$