71374739
  -OEChem-04192402093D

 32 33  0     1  0  0  0  0  0999 V2000
    1.1208   -3.0704    0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -2.3835   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8526    0.1951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9592   -0.3887    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.8551    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.2083   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1614    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.4121    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.1619   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    1.0555   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    0.1918    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    1.0931   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    1.2946    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.1542    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    2.0553   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    2.0859   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.0837    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.1698   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974   -0.4495   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.5520    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.0490    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    2.0120   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095    0.4104   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271   -0.5303    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    1.0774   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0767    0.3536    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789    1.7536   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713    1.9646    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    1.1771    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    2.7788   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.9450   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8345   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71374739

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
2 -0.57
24 0.15
25 0.15
29 0.15
3 0.11
30 0.15
31 0.5
32 0.15
4 -0.18
5 -0.19
6 0.14
7 -0.03
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 9 anion
6 7 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0441179300000001

> <PUBCHEM_MMFF94_ENERGY>
53.4675

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411698764351729278
10465860 228 18338801104822882641
12138202 97 17487625353832514310
122479 349 18188211034183279848
12500047 106 18127973225273802368
12788726 201 17761491795556761254
14004458 79 17409926259647319774
14366163 111 16558754503425091593
14415576 193 18411981321791982773
15061688 2 17845927554435641568
15375462 189 9511461130099821521
15422964 175 11098113570747993673
15852999 172 17703239536863254638
15906896 17 18047753994502962794
16945 1 17531512252970175978
17134986 127 18339087080861912220
1813 80 17411912677901196031
18186145 218 17417541326946799505
20281475 54 10951785066028836937
21452121 103 18262232201970960137
21524375 3 18335416919543371737
2255824 54 18196657298394194223
23402539 116 17988635350289897044
23419403 2 17680409066860407918
298252 57 18339921627193079810
3060560 45 18200033932535467918
474 4 18407762538652409001
7364860 26 18270117890289943399
7832392 63 18118119410539856308
81228 2 17478613863642142146
81539 233 18409448072660490975
960060 61 12463567375012474361
9999458 23 18260551091420308566

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.74
2.62
1.17
12.12
1.66
-0.06
-7.21
1.07
-1.57
-0.68
-0.4
0.19
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.296

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$