22518608
  -OEChem-05052406013D

 43 46  0     0  0  0  0  0  0999 V2000
    0.0832    1.0356    1.3175 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -2.5242    0.5620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2635   -1.6889   -0.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.9065    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    2.9794    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -0.5610    1.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    1.7098    0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0691   -0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.5488   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.7065   -0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -1.6669    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.7129    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.8383    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -2.4228    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.2879    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.4999   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -3.0902   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    1.4916   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -3.6924   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -3.4627   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    1.8254   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.6451   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263    1.1226   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    2.3400   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -0.5699   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    1.8023    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3440   -0.6275   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.7445    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726    0.5297    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.3527    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -1.3008    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -3.1575   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.6749   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    2.3758   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -4.2659   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -3.8002   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -0.1835   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.9580   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    3.1872   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    2.7783    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8589   -1.5736   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    2.6447    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1551    0.4847    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 23  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22518608

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
119
44
125
124
37
51
42
76
92
100
62
141
109
50
95
101
57
66
61
33
99
105
114
88
47
69
112
90
41
132
15
126
146
85
131
56
82
54
110
106
40
142
72
115
39
4
6
96
7
9
93
123
22
5
98
144
111
97
31
24
19
34
102
127
120
45
129
87
2
18
134
80
117
67
20
60
35
122
43
147
94
49
59
36
63
81
103
86
16
149
68
140
79
70
38
58
75
130
128
25
65
118
55
53
3
30
91
138
12
113
48
21
121
28
78
116
26
143
13
139
52
89
46
104
145
73
133
74
107
10
137
27
84
71
32
136
23
83
17
108
11
148
14
135
64
77
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.37
10 -0.55
11 0.48
12 0.65
13 0.54
14 -0.14
15 0.4
16 0.49
17 -0.15
18 0.29
19 -0.15
2 -0.08
20 -0.11
21 0.57
22 0.12
23 0.16
24 0.16
25 0.19
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.19
32 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.42
7 -0.63
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 8 acceptor
3 7 9 16 cation
5 2 14 17 19 20 rings
6 22 25 26 27 28 29 rings
6 6 7 12 13 15 16 rings
6 8 9 15 16 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01579B5000000001

> <PUBCHEM_MMFF94_ENERGY>
70.5611

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17203336597985952360
10906281 52 18335713715201080129
11421498 54 17774162279760632817
11488393 25 18198074572761010394
12788726 201 17988932141056617416
13150687 139 18410302411029237804
13402501 40 18411134702413384499
1361 2 18260551134190795684
13836976 161 18410009901643155458
13944108 23 18196091045452686345
14114211 80 18201731669110412539
14289585 56 17676759912337650156
1454969 45 18411414038722942951
14617045 38 18342176653281512993
14790565 3 18411982494249547749
14840074 17 18186237346872112157
15131766 46 15070336954841216828
15297060 5 18272660081543436747
15575132 122 18260543407882020045
15927050 60 17764027260918063365
15961568 22 18260268521411411189
15968369 153 17840855593301726979
16993438 75 17896611772101403995
17980427 23 13262976159671087393
18608769 82 18336552737458603291
18681886 176 18337387244249179336
19319366 153 18040424504168892946
21197605 99 18409171047697738835
21344244 181 17988938755781020014
21344244 246 18127139580902020734
23516275 137 18127716879845454891
23522609 53 18269860665111050065
23559900 14 17983002355015899185
335352 9 18260274028334703980
4280585 95 17332244200188883774
4461854 278 18197794391503463555
46194498 28 18264489477398118199
5265222 85 18269559510271662341
5486654 2 18412546534961196981
9658208 31 18129653235653404818

> <PUBCHEM_SHAPE_MULTIPOLES>
560.59
15.67
4.08
1.1
12.06
3.05
0.13
-9.99
-3.19
-1.07
-1.07
-0.82
0.38
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.976

> <PUBCHEM_SHAPE_VOLUME>
312.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$