11527495
  -OEChem-05042400323D

 94 99  0     1  0  0  0  0  0999 V2000
    0.6746   -3.1872   -0.9295 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.9337    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.1336    1.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    1.0455   -1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.2882    2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    3.0937    0.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -2.4395    0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    3.0386   -0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.1822   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -2.2372    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.5548   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755    2.1865   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    4.6619   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -2.8923   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -2.8514    2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    2.0155    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    4.4089    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.7744    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    2.8884    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -4.0850    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -3.5956    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    3.7591   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    2.0697   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    1.5684    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.7450    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    1.0173   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.5440    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987    1.2303   -0.6359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9408    1.7254   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -1.9358    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.5342   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -2.2535    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    1.4928   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.8968    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934    0.2973   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    2.6497   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.3938    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -3.1272   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7821    0.2588   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334    2.6110   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.2519    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -3.7152   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521    1.4156   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -3.5572   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -2.8333   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -4.1735   -2.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.5995    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.0593   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    1.3816   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    5.6335    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468    4.7239   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -3.2071   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -2.2170   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.1463    3.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -3.5876    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.9815    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    1.0400    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    4.4938    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    5.1994    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.8246    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    3.8094    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.6814    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -4.3805    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -4.9457    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731   -4.4155    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -2.9064    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.4563   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    4.8150   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    3.0538   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    2.0961   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.5220    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    1.2446    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -3.0006   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066    1.2887   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    0.0327   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -0.4528    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368    0.4718    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    1.7395    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    3.5242   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -0.7816   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.8361   -2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    2.5286   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156   -1.3017    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.6052   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    3.5864   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3430   -0.6713   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772    3.5116    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.6911    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -4.2830   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3558    1.3858    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -2.7114   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -5.1893   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -4.2181   -3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.5876   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 38  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  2  0  0  0  0
  5 30  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 73  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  8 79  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 80  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 47  1  0  0  0  0
 12 16  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 17  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 20  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 21  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 26  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 27  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 78  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 83  1  0  0  0  0
 35 39  1  0  0  0  0
 35 84  1  0  0  0  0
 36 40  2  0  0  0  0
 36 85  1  0  0  0  0
 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 39 86  1  0  0  0  0
 40 43  1  0  0  0  0
 40 87  1  0  0  0  0
 41 45  2  0  0  0  0
 41 88  1  0  0  0  0
 42 44  2  0  0  0  0
 42 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 91  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11527495

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
115
169
118
66
113
14
175
38
83
101
147
27
9
10
125
171
156
52
123
177
140
107
74
19
119
5
178
141
155
154
34
152
102
18
37
12
71
65
188
164
128
49
112
43
153
168
149
29
163
41
86
158
157
142
64
129
191
91
162
48
21
79
194
35
137
72
151
192
55
78
84
80
87
160
51
181
190
30
73
92
59
182
135
24
193
67
89
138
195
127
105
57
197
187
122
50
186
104
167
201
184
88
15
134
139
124
23
8
199
166
58
90
131
47
183
136
126
93
103
176
130
146
32
117
94
132
76
185
200
63
106
75
114
110
16
81
85
53
99
145
25
173
44
161
2
111
196
100
3
148
172
150
62
77
60
143
133
165
26
68
70
17
6
180
116
82
198
179
96
159
36
11
121
42
174
46
20
40
61
39
109
108
98
4
56
97
120
31
95
22
33
170
144
28
54
69
13
7
189

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.08
10 0.36
16 0.27
17 0.27
19 0.27
2 -0.56
22 0.3
25 0.57
26 0.28
27 0.28
28 0.36
29 0.57
3 -0.57
30 0.71
31 0.14
32 -0.05
33 -0.14
34 -0.15
35 -0.15
36 -0.15
38 0.04
39 -0.15
4 -0.57
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 -0.14
45 -0.15
46 0.14
5 -0.57
6 -0.81
7 -0.73
73 0.37
79 0.37
8 -0.73
80 0.37
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
9 -0.73
90 0.15
91 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
17.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 donor
1 9 donor
5 1 32 34 37 38 rings
5 10 14 15 20 21 rings
6 2 18 23 24 26 27 rings
6 33 35 36 39 40 43 rings
6 37 38 41 42 44 45 rings
6 6 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00AFE54700000001

> <PUBCHEM_MMFF94_ENERGY>
99.9055

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.116

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 18412537718163621088
11170278 141 17750815413967287747
11513181 2 18268705190185507559
13751561 76 18341616984403635382
13811026 1 18408603656157107666
14295345 954 18411415141965029071
14725015 67 17973711485818892889
15064986 96 18412261756980387482
15082195 135 18059573555565237578
15444296 9 18260257543475132412
15538507 32 18337391522067488143
16112460 7 18339923710653781625
19301679 30 17754464774674946899
20764821 26 18123179376230975156
21792965 270 18334588948791596089
22019808 53 18263081175314104875
4093350 32 17988637459150059478
5265222 85 17759815027608754572

> <PUBCHEM_SHAPE_MULTIPOLES>
907.11
20.94
7.21
1.96
5.6
0.42
0.05
-6.63
-1.06
-4.13
-0.88
-0.82
1.58
7.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1921.57

> <PUBCHEM_SHAPE_VOLUME>
507.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$