71344049
  -OEChem-06282409283D

 31 31  0     1  0  0  0  0  0999 V2000
   -3.8955   -1.9217   -1.5327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790   -1.7181    1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    2.3653   -0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    0.0420    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.7722   -1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.3895    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.6614    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    0.1337    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -0.7250   -0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6519    0.4148    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.7127   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.7767    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.2796   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -0.0879   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.2299    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.2271   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.7433    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    0.1861    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.9483    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    0.5814   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -0.9750    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -0.0532    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    1.4957    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    1.2883   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    0.8094   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.1705   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    0.3751   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.3112    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.2727    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -1.6868   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -0.2522   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71344049

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
11 0.06
12 0.57
13 0.57
15 0.06
16 0.66
2 -0.57
3 -0.57
30 0.18
31 0.5
4 -0.65
5 -0.57
6 -0.42
7 0.3
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
4 8 10 14 15 hydrophobe
5 6 9 11 12 13 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>
7

> <PUBCHEM_CONFORMER_ID>
04409FB100000001

> <PUBCHEM_MMFF94_ENERGY>
12.4919

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 14418138434736766304
10680689 15 18412827988320341160
11315181 36 18202565085875555624
12091667 2 18259988167594990960
12916754 54 17774435113626841297
13288520 33 18409448111599929275
14123238 8 15554448496708007312
14123255 352 13118270473658470999
14251718 22 18343300388435167576
17834072 33 17385730222694420164
17844677 252 17846785109307754768
17870717 6 18411144618891237327
1813 80 15841562894064203840
19489759 90 18260264136138862872
200 152 17346597465152252624
20281389 69 12973885923078083734
20300324 65 18186519899553421005
20325693 3 18261112959125996969
20432913 95 17060627685403198186
20645477 56 18114463358062198425
20645477 70 17632020746086691694
20871999 31 18334005073936668325
2297311 6 18335709342534209673
23402539 116 18113333111257730948
23402655 69 16225757511063253122
23403322 49 17989205953774527147
23466295 7 17912921974816849983
23557571 272 18411704244656405852
23559900 14 18335975467097727920
300161 21 17603860096771838000
3268164 11 18113891650332616989

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
13.19
1.63
1.22
22.09
0.23
-0.08
3.75
3.11
-2.29
0.58
-0.73
0.22
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.557

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
