69951378
  -OEChem-05042407593D

 68 71  0     1  0  0  0  0  0999 V2000
   -5.1403   -1.6165   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243    0.3782   -2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -1.7470    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -0.1994   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -0.3706    0.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.9020    1.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.6941    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    2.4871   -0.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    3.0700   -1.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    0.0178    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.7334    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    1.0245    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112   -1.3808    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.3571   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    0.8313    2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.9462    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -0.9852   -0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8328   -0.8810   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -1.8823    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    3.2505    1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    0.1181   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6848    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.7518   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -2.7534    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -2.6881   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    0.8842   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.4822    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    2.2481   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    1.2570   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.5197    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.0265   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.7551    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.0187   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -3.0452    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    0.5234   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -1.5050    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.0341    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.7729    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    1.5767   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -2.1649    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.8696    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.1623   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.2924   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.2259    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.2601    3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -1.7199   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.1316   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.9631    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    3.2947    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    3.6043    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    3.9503    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.6886   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -3.4818    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -2.0600   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -3.3618   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8956    0.1856    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2142    1.4791   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    1.5545    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.1344    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    1.6092   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    3.3446   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.7541   -2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.4143    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -3.0262   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128   -3.7233    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149    0.2368   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    0.2752   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114    1.6010   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 54  1  0  0  0  0
  2 21  2  0  0  0  0
  3 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  7 27  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  2  0  0  0  0
  9 28  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 19 24  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69951378

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 0.14
13 0.27
14 0.27
15 0.37
16 -0.14
17 0.61
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.45
22 0.72
23 -0.15
24 -0.15
25 -0.15
26 0.06
27 0.31
28 0.41
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.08
34 0.28
35 0.28
4 -0.36
47 0.15
48 0.15
5 -0.81
52 0.15
53 0.15
54 0.4
55 0.15
59 0.15
6 -0.84
60 0.15
61 0.4
62 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 9 donor
4 6 7 8 22 cation
6 16 18 19 23 24 25 rings
6 27 29 30 31 32 33 rings
6 5 10 11 12 13 14 rings
6 7 8 22 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12

> <PUBCHEM_CONFORMER_ID>
042B5F9200000001

> <PUBCHEM_MMFF94_ENERGY>
145.4119

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.941

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15285356232670924744
10763959 59 17822293517219880005
10930396 42 18126536077856335096
11513181 2 17771925834924795446
11578080 2 17533205368123394685
11828532 37 15840689942446452255
12011746 2 18260832609008802590
12166972 35 18413669131943191476
12422481 6 17840052670492422778
12788726 201 18272384044543936160
12838862 33 18337101355037117924
13782708 43 17843957286150939503
13911987 19 18410863169737337743
14068700 675 18202844331685599144
14294032 229 17630061368826482345
14931854 50 18335432261757442454
15183329 4 18114181930029337201
15324884 4 17902220441507967545
15849732 13 18412825811325732156
17349148 13 18059586801101388162
20028762 73 17060618906041808998
20775438 99 17265505399244977079
21033648 29 16009035041792287513
23559900 14 18040715909046376209
23576562 1 18117281564913579503
24893992 56 18201434810362421903
3004659 81 18411699910939296128
3633792 109 18412265047258106328
4340502 62 11815897876805406005
463206 1 18201432627706762375
484989 97 18193844970909781355
59755656 215 18202565051383942007
6669772 16 17843102955960262016

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
15.85
3.05
1.92
6.21
0.27
0.02
-2.32
8.32
-2.15
-0.15
1.23
0.4
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1446.435

> <PUBCHEM_SHAPE_VOLUME>
368.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$