5666
  -OEChem-04242413433D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.0199    0.4911    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.8797    0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    1.6037    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.9115   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.9128    0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1746   -1.5552   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    0.5290   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.5165    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689    1.1322    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.7860    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.4596    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.9509    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.5416   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.8687   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.6226   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.5289   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    3.7178   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.0386    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -1.4599   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -2.6250   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    1.0056   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.7025   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.3650   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.5912    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    2.1952    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    1.0519    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395   -1.0660    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.9279    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.5015   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.7752   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -0.5591   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    2.8821   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    2.0412   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    4.4462   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    3.3971    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    4.2096    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5666

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
8
92
46
33
101
44
72
19
133
17
23
141
109
111
123
71
87
18
45
16
56
113
125
49
9
84
69
107
98
135
119
140
70
90
58
94
12
65
108
95
67
146
61
27
145
127
11
63
99
100
138
130
41
144
15
38
62
105
88
91
47
35
6
115
50
116
20
75
7
2
66
64
57
112
97
126
53
118
76
77
22
13
60
128
132
136
37
93
5
3
48
114
143
31
142
85
26
73
131
10
81
110
103
39
43
104
78
54
52
102
137
124
86
51
4
139
129
14
36
89
122
106
28
32
34
68
59
79
24
134
55
121
120
74
82
29
96
30
83
40
25
42
117
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
2 -0.36
27 0.36
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.9
5 0.28
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 1 4 5 6 7 9 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000162200000001

> <PUBCHEM_MMFF94_ENERGY>
49.6306

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18050290271491056400
11471102 20 18409729560611936678
116883 192 18125164827499530814
138480 1 18338797922031096285
14250199 8 18337954626913966997
14648413 74 18119533382139163962
15196674 1 18411138021742167341
15210252 30 17894639140803466716
15442244 35 18340488859144479394
15536298 74 18342454880514037025
15848700 24 18411979135737856372
17041 50 18409444782557189269
18186145 218 18261100886073401419
19591789 44 16394940133838427113
20233049 118 18187083953571601588
20606313 2 18410292527697754390
20645477 70 18271528611090820214
20671657 1 18267871755564722837
221357 26 18408598141898848997
221490 88 18264495155376915315
22289505 5 18334847286668246141
23402539 116 18341045225367002390
23402655 69 18412263913075127102
23559900 14 18340759455501915587
3060560 45 18273214205518620918
4028521 119 18187639168452511703
5939293 188 18337383950346437984
7164475 11 18047754802536790350
7364860 26 18268429216534108968
7832392 63 18411698772883414185
81228 2 18191598449789692496
93112 12 18412543236510833063
9709674 26 18264768946915732595
9981440 41 17474099281693861944

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
8.02
3.07
0.76
4.88
3.17
0
-2.58
1.65
-1.06
0.16
-0.02
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.254

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$