72201031
  -OEChem-04262420023D

 56 57  0     1  0  0  0  0  0999 V2000
   -6.5295    1.1969    0.4917 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.4821    1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6172   -0.9684   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4803    2.5631    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    0.8835   -0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    2.0214    0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -2.1227    0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060    0.1607    1.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -1.7811    0.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8369   -0.6397   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.1859   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -3.0423    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -1.1307    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.7868   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.8346    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -1.4852    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.6529    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -0.3675   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.2540    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -0.2585    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.9970    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.2996    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -2.0018   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.2116   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348   -1.0851   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    0.1706   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    2.5918   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    3.0995   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -1.4701    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.9472   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    0.2418   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -3.0342    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -3.3783   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -2.8819    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -3.8653    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -1.0592    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.1278    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -1.5697   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.3075    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.5555   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -2.4510    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    2.0450    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -0.5749    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1185    0.5726    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -2.2807    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -1.6201   -3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -2.8545   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615   -2.3673   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    2.1863   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -1.8949   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    0.3382   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    3.4216   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    1.8501   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    2.2808   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    3.8400   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    3.5569   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72201031

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.14
11 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.28
17 -0.01
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.28
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.36
32 0.36
38 0.15
39 0.15
4 -0.65
42 0.15
43 0.42
44 0.42
45 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
6 -0.36
7 -0.9
8 -0.98
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
6 11 14 15 17 18 19 rings
6 20 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
044DB34700000001

> <PUBCHEM_MMFF94_ENERGY>
67.6758

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894633634765792355
10299344 5 18342737407936985786
11828532 37 16988555870285324712
12166972 35 18271804653350282088
13627175 23 18338530680633761112
13782708 43 15481810441702963575
14394314 77 18412828014175710457
14856354 85 17917706933904427407
15001296 14 18189046659374632696
15064981 194 18117006683007670862
15183329 4 18413108360355645954
15419008 47 16660358177644707660
1577012 14 18412822491258191266
18335252 114 18335696127136065900
21298829 104 18410011078860573880
21315764 119 17561088003661793926
21585482 111 18118686517911337733
22224240 67 15647059256940019202
2838139 119 18334292067529376094
397830 11 17023480744887564017
504579 68 18130210623966913485
58902169 19 18412820296519445030
5911458 16 18342745078907293729

> <PUBCHEM_SHAPE_MULTIPOLES>
540.77
24.56
2.87
1.33
8.1
0.66
-0.36
7.16
-1.3
0.76
-0.37
-1.98
-0.2
-3.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.406

> <PUBCHEM_SHAPE_VOLUME>
315.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$