71359984
  -OEChem-04192416593D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.3727   -2.0161    2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -2.8595   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.2488    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -2.1007   -2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.9363    0.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6816   -1.1454    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4342    0.2485   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.3410   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.1381    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.5391   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -0.8082    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.0575   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.7631    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.6905   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    1.6528   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.9407    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.8680   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.4932    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -1.8404   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.7204    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.1439   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.1946   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -0.5821   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.4367    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.4631   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.4429   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.3400    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    0.2399   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040    1.7856    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    2.5140   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    0.7562   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    2.4261    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    2.3006   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -1.9266    3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    3.4102    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -3.4598   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71359984

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 0.66
12 0.66
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.5
35 0.15
36 0.5
4 -0.57
5 0.06
6 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0440DDF000000001

> <PUBCHEM_MMFF94_ENERGY>
34.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17829092858867018689
12633257 1 16299208250811453912
12716301 132 16878812438069997691
12824470 246 10879449342540748637
13134695 92 18124584289417564742
13294875 104 17604988105091125587
13681431 1 17983879790832832782
14115302 16 17059192766862838183
14614273 12 17482552288770561966
14817 1 17170694433892450794
15852999 172 18335699468151130313
15906896 17 17899404565483554211
16945 1 17974813277947663554
17134986 127 18342733070009799052
18186145 218 17631733893077676933
18981168 100 17970660469721667065
19765921 60 17273676840375310245
20511035 2 18261667164510081890
20671657 53 17626944180014444239
21296965 12 18193846057140231578
21503847 285 18048318843370070493
21524375 3 18262779861413533389
21947302 44 18335136449678731085
23419403 2 18047507514734767250
23493267 7 17749962170925944580
23526113 38 17900271801111602247
23557571 272 17605578728020144395
238 59 18130797749695333101
266924 78 17845113804330677455
298252 57 18197756977171851193
427121 178 17385724651963925985
474 4 18040990709918644197
7364860 26 18128807564897913780
81228 2 17243048832183348475
9999458 23 16951114076181121825

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.9
2.89
2.06
6.84
0.8
0.81
-5.95
-1.57
-1.27
-0.75
0.17
0.88
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.117

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$