69446610
  -OEChem-05082409553D

 48 50  0     1  0  0  0  0  0999 V2000
    0.0586    1.9854    2.5895 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -3.2203   -0.3269 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.6501   -2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    0.6349   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    2.9407   -2.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.9765   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.5210    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948    2.0217   -0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.7631   -0.9466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -3.3501    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    0.9570    0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -4.5150   -1.4231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.5379   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.9626    0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2088   -1.3989    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -2.8780    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    1.2640    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.4413   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.8282    2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    1.2941    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.1249    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.2155   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.9719   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.8131   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    1.1158    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    0.8043    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    0.9535    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.5383   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.7033   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.8352   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    1.2477    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -1.2803    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.0672    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -3.0070    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -3.4474    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.9396   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -4.5005   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.9829   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    2.1460    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -3.9860    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    0.9778   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    1.2023    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.9395    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3373   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738   -0.4288   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -4.4004   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -5.4705   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    3.2734   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 22  1  0  0  0  0
  5 48  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  2  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69446610

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 -0.91
11 -0.57
12 -0.98
14 0.48
17 0.05
18 0.36
19 -0.11
2 1.58
20 0.33
21 0.05
22 0.78
23 -0.15
24 0.08
25 -0.15
26 0.08
27 -0.15
28 0.56
3 -0.36
38 0.37
39 0.15
4 -0.36
40 0.42
41 0.15
42 0.15
43 0.15
46 0.42
47 0.42
48 0.5
5 -0.65
6 -0.65
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 acceptor
1 12 donor
1 3 acceptor
1 4 acceptor
1 8 acceptor
1 9 donor
3 5 8 22 anion
5 1 11 17 19 20 rings
5 3 4 24 26 28 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0423ABD200000001

> <PUBCHEM_MMFF94_ENERGY>
46.5711

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18261385625009096613
107951 10 17894631444327333411
11578080 2 18043547014333763085
12597179 24 18335694997749454215
13383661 66 17415549089672770823
133893 2 17903930958723605760
13402501 40 17986690339826758146
14251740 79 18198364977475291642
14251751 93 18261677068435894410
14251757 5 17979938308246457718
15163728 17 17898849050757280733
15361156 5 17059797549814235344
15927050 60 18058465214180552763
16067689 68 17751333232709908642
16752209 62 18265049305148082074
20642791 239 16967730764285514325
20693207 138 18198911507156979760
23559900 14 18052526691053534075
27425 322 16877661228084624177
3298306 158 18340477903078695459
4015057 19 17274528936481732033
508706 21 18339922739785359815
5265222 85 18263934404436160965
57527295 17 17845356762431340621
59755656 215 18272663371536065807
70634741 139 18196953260791304532
9862886 166 18200888387026196640

> <PUBCHEM_SHAPE_MULTIPOLES>
528.79
10.32
4.71
2.19
6.88
6.61
0.2
-5.3
5.38
-5.06
0.61
-0.15
-1.78
2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1093.995

> <PUBCHEM_SHAPE_VOLUME>
306.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$