71171259
  -OEChem-04192423183D

 39 41  0     1  0  0  0  0  0999 V2000
    4.8184   -0.4507   -1.7523 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.2560   -0.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.2391    2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    2.3126    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.1550   -1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.3728   -0.1817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.9300   -0.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -1.4681    0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.6531    0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -0.2597    0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503   -0.0192    1.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5597    1.0022    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0974    0.7691    0.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2341   -0.2435   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.1955   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.7748   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    1.6547   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    0.6493   -0.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5258   -0.2181    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -2.0773    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -2.0520   -1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.3208   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.3107    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.9253    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.7132   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -1.2196    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    0.0826    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    2.3404   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -1.8763    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.9458    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.6564   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -2.0672    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.1526    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.1328    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -3.1722    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -1.9925   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -2.8213   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -2.3361   -2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.1195   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71171259

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.46
10 0.54
11 0.28
12 0.28
13 0.28
14 0.23
15 -0.07
16 0.05
17 0.04
18 0.46
19 0.25
2 -0.56
20 0.44
21 0.23
28 0.15
29 0.4
3 -0.68
30 0.4
32 0.4
35 0.06
39 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.53
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 donor
3 6 7 17 cation
3 8 9 20 cation
5 2 10 11 12 13 rings
5 6 7 15 16 17 rings
7 8 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
043DFCBB00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6777

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.087

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17967808366460346628
10759866 29 17313377890246064131
11128504 68 17095816489951047150
11552529 35 16986310758063377815
12186901 62 18260269629032711087
12236239 1 16805600369945300196
12553582 1 17822849905069901731
12616971 3 15791723097133735680
12623949 98 17556318471985843982
12760667 363 17774169977049032038
12954195 1 18264779761595553972
13134695 92 16630520739771751224
13296908 3 18337102488185726161
13544592 145 18342741822957793623
13631057 29 14274886436424790609
13760787 19 17312816070343476713
14289901 80 17275098483678349481
14528608 73 15936416654027086142
15415430 112 17967533506070725811
15420108 30 14949030309969092658
16945 1 18188196668082105517
17804303 29 18411422825461028693
18186145 218 18411130364227071969
200 152 16917345944051865125
20645477 70 17561075913260056284
21267235 1 18114192968670164571
2297311 6 18334024886372592863
23175994 123 17704078365245485592
23557571 272 18264763440403415704
23559900 14 18409165528163259260
3286 77 15482378833157992757
345986 75 15553333488833719286
474 4 14924239243630304356
4990 188 18335141990529252438
6049 1 18343297097899836608
7495541 125 18272656770503160748
9981440 41 16524729253016032804

> <PUBCHEM_SHAPE_MULTIPOLES>
392.62
10.63
1.95
1.62
3.47
0.1
-0.22
5.14
3.95
0.4
-0.16
0.99
0.05
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.836

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$