51578764
  -OEChem-05231320293D

 52 53  0     1  0  0  0  0  0999 V2000
   -2.3016    3.1079    0.8726 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -1.0138   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.1304    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.9268   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.1399    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.5983   -0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -1.0692    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.4772   -0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    1.0215   -0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2621   -0.4562    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -2.4585    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.6610   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.2072   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.1120   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -3.3793    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    2.6083   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    1.6293    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    0.6540    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143   -3.0814   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    3.6004    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.6825   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    1.0487    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -1.6245   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -1.2298    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    0.1069    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -3.2472   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.6538    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.5032    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.5749   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -2.7431    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -2.5475    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.1013   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    3.6976   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    0.8490   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9402    2.2657   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    0.6628   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.5255    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -4.4177    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -3.2912   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -3.8022   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -3.1525    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572   -2.0801   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    4.5599    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.9426   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    2.0757    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    0.4854    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -2.7415   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -3.0623    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -4.3227   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563   -1.2524    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8577   -0.9365   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863   -2.5110    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51578764

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.57
11 0.3
12 0.24
14 0.57
16 0.05
17 0.33
18 0.05
2 -0.57
20 -0.11
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 0.28
27 0.28
29 0.37
3 -0.57
37 0.37
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.36
6 -0.73
7 -0.73
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 8 16 17 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0313078C00000007

> <PUBCHEM_MMFF94_ENERGY>
68.3056

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_MULTIPOLES>
521.08
18.54
5.02
0.92
8.38
0.63
-0.06
19.98
-1.76
1.86
-0.05
0.58
-0.13
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.157

> <PUBCHEM_SHAPE_VOLUME>
304.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$