71296127
  -OEChem-05112409223D

 42 43  0     0  0  0  0  0  0999 V2000
    0.0105   -0.6049    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.4014   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    0.0671   -0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.7776   -1.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    2.5051   -1.1465 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.6357   -2.1482    0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.2678    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -0.4985    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.1198   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    1.1563    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.6569   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -2.0564   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.0153    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577    2.5059    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -1.4004   -2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.2334    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.9516    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -1.0372    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    1.3328   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -0.6560    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.5290   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.4795    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    3.4563   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.6607    2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3553    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.7272   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    0.5532   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.5034   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -2.8927   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692    0.0773    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    0.4304    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.0255    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    3.1449    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    2.3780    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -0.5746   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.1367   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.0047   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.5978   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -1.9600    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127   -1.7867    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.8325   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    4.3610   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  3  0  0  0  0
  6 22  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71296127

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.14
10 0.18
11 0.26
12 0.18
13 0.28
16 0.08
17 -0.15
18 -0.15
19 0.14
2 -0.68
20 0.07
21 -0.15
22 0.48
23 -0.11
3 0.31
38 0.15
39 0.15
4 -0.71
40 0.4
41 0.15
42 0.18
5 0.8
6 -0.56
7 -0.33
8 0.06
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
043FE47F00000001

> <PUBCHEM_MMFF94_ENERGY>
37.0182

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17698446859814534976
11640471 11 16588595184309338669
12035758 1 17774992523563068258
12107183 9 17173191111635588368
12166972 35 16226617406719105055
12236239 1 16443062833040295355
12403259 415 18201432601815555272
13140716 1 17273970427724551594
13583140 156 18340186532275990418
13911987 19 17917717915882731852
14294032 229 17024016074898341941
15961568 22 17898288552739782868
17349148 13 16877662383325396987
17980427 23 17386019372471857879
192875 21 17241058698550879903
19433438 38 18412829062078125722
20344682 1 18342466979811618599
21033648 29 18201139006462455296
23402539 116 18113900481159949551
23419403 2 17027375305758141797
23557571 272 18333455344129655623
23559900 14 18259980457537954763
238 59 17558523856272038421
469060 322 18198606912877684959
6049 1 18342173349982586497
7399639 24 18270671082389002401
7495541 125 18270967941801300386
7808743 9 17968937457649800773
81228 2 17267754973848832182

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
9.96
2.69
1.87
2.7
1.88
-0.67
-2.45
1.79
-2.16
-1.05
-0.33
0.26
2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.193

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$