4097
  -OEChem-09042101213D

 51 53  0     0  0  0  0  0  0999 V2000
   -1.1388   -0.1020   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    0.0581    0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.0071    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -0.1421    0.2722 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5404   -0.1719   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8578    1.1310    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0233   -0.1716   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -1.3528    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -0.1103    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    2.3421    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -1.4565   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.0464   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.0481    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.2301   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -1.2686   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.2109    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -1.1487    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.4584   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -2.5462   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    2.3991    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -2.2852    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    3.6436   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -3.6801   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    3.6139   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -3.5495    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.1188   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.6188   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.1108    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    1.1209    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.0874   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    0.6660   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8947   -1.4657    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.2492    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -1.1697    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.8054    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.9781    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8342    3.2370    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    2.4303   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    2.4387   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9302   -1.4805   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -1.5291   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -2.3601   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.0884   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    2.4985   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -2.6648   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    2.3838    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -2.1914    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    4.5895   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -4.6647   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    4.5365    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -4.4322    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
4097

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
157
114
130
152
117
128
108
101
127
29
125
39
58
115
17
45
172
81
139
180
57
96
89
169
44
54
65
20
126
97
129
49
56
87
113
161
105
77
124
175
53
75
64
122
93
138
27
171
68
146
155
28
112
10
59
123
86
11
70
21
100
67
99
156
63
12
116
73
60
95
174
110
32
80
159
133
179
148
142
140
143
178
170
6
18
25
7
135
109
31
162
158
104
37
79
168
24
42
61
14
55
52
165
147
167
47
160
111
71
176
85
76
66
40
153
33
72
83
98
94
36
38
41
51
166
22
78
62
119
84
163
15
82
102
164
118
141
2
149
173
90
46
30
48
13
8
88
120
151
177
92
134
132
35
4
74
144
16
150
103
106
121
5
137
107
91
43
69
19
23
145
154
9
136
3
50
34
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
12 0.35
13 0.66
14 -0.14
15 -0.14
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
4 -1.01
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.5
50 0.15
51 0.15
6 0.5
7 0.5
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings
6 2 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000100100000001

> <PUBCHEM_MMFF94_ENERGY>
83.3055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122060906417496678
10595046 47 18343017831205891213
10693767 8 18130235874312320758
10912923 1 17989210356733112779
11405975 8 18339932502656967113
12107183 9 17981894047369136217
12616971 3 18342748382174480929
12730499 353 18264218065482354715
12788726 201 17324090239089310474
13140716 1 18193546986626553666
13533116 47 18342172293879378831
13785724 45 17911248217107348814
13911852 28 18120650228181931266
13955234 65 18410577313920086482
14790565 3 18119820355044298668
15042514 8 17472982801034796906
15250474 111 18201710787180074919
15420108 30 18268976756956807530
15927050 60 18124598832931345902
17492 89 18410860936765683635
17818456 19 17629772175545133201
17844677 252 18411989031511330881
18785283 64 18335421296394562798
19377110 9 18059303157968079099
20157964 124 18409726305300779805
20645477 70 18335415768323500194
21033648 144 17897715694391170741
21033648 29 17022893554761339653
21049683 271 18261687995544638158
21065198 57 18409172086931546563
21197605 99 17974578188592194851
21709351 56 18340484470194396279
23559900 14 18408605859459396059
3421961 26 18337391543864181690
4015057 19 18408601466335365931
474 4 18338236088758161264
5104073 3 18410582764766309449
513532 50 18131360704655787604
6025842 7 18411135874269309510
6443956 14 18264212413669383478
67856867 119 18342736317184188673
8272917 22 18411985775609518492
9709674 26 18335709329923822443
9841814 1 18040992895887751402
9981440 41 18121782999872593176

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
12.85
4.48
1.05
23.04
0.43
-0.07
-1.09
-0.05
-7.23
0.65
1
-0.11
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.152

> <PUBCHEM_SHAPE_VOLUME>
275.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$