72667920
  -OEChem-05082409403D

 70 76  0     1  0  0  0  0  0999 V2000
   -1.5311    1.8267   -2.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.0302    2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    1.9973   -2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.3411   -3.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    3.0907   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.1031   -0.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.8116   -0.6100 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0347   -1.2394    1.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    1.1754    0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    0.0887    1.1070 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2058    0.6474   -0.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420    0.0044    1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    1.0530    1.3209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1848    1.2070    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.1130    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.6540    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.7279   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    2.1987   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    1.3702    2.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -2.4495    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.3883    1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    3.2002    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.3965    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.9409    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -2.7126    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    2.4554    3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.5782   -1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    3.3633    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -2.7747    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.1377   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -4.7345    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -4.1079   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.9239   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -0.7535   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -5.0744    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.2302   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -0.0623   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215   -1.7396   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.3940   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -1.9827   -2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.1022   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -0.9823    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.2104    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    2.0438    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    2.3714   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    3.1259    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698    0.6710    3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.5790    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    3.9455   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    1.9140    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    0.4081    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -3.1414    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.5986    4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    4.2086    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -2.0385    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.0018   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    0.7008   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -5.4975    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.3918   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.9537   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.0474   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -6.1041   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -1.8260   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -1.1187   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8930    0.2070   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.7761   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -2.1619   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -2.1478   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -2.9590   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -1.4273   -3.1025 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  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 26  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  2  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 36  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 32 35  2  0  0  0  0
 32 59  1  0  0  0  0
 33 37  1  0  0  0  0
 33 60  1  0  0  0  0
 34 38  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 40  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 39  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72667920

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 1.45
10 0.4
11 0.66
13 0.36
14 -0.14
15 0.2
16 0.57
17 0.57
18 0.36
19 -0.15
2 -0.57
20 -0.15
21 -0.3
22 -0.15
24 0.3
25 -0.15
26 -0.15
27 -0.01
28 -0.15
29 -0.15
3 -0.57
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.65
47 0.15
48 0.15
49 0.15
5 -0.65
52 0.15
53 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
65 0.15
66 0.15
67 0.15
7 -0.69
8 0.05
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 40 hydrophobe
1 5 acceptor
1 8 cation
5 6 10 11 12 13 rings
5 7 10 11 14 15 rings
5 8 20 21 23 25 rings
6 14 15 19 22 26 28 rings
6 20 23 29 31 32 35 rings
6 27 33 34 37 38 39 rings
6 6 9 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0454D31000000002

> <PUBCHEM_MMFF94_ENERGY>
121.4964

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18341909476309005793
11285246 1 18271511070327786524
11421498 54 18341878685757213745
12156800 1 17763233207463897695
12788726 201 18201428207678701385
131258 38 16750477715849531251
13149001 5 17694197264958425795
13383661 66 18270961378886355823
133893 2 17905032669205838587
15219462 58 17844535603059398544
17492 54 17314202588971368645
19958102 18 18335975424543427446
20764821 26 18047186354904183690
22121540 332 16884151468898287557
22907989 373 18335985384361512184
3027735 51 18412256221052482971
50150288 127 17273993336842862235
508706 21 18270134452317190366
563151 248 17701840820438610705
563151 40 18200604583665755817
57527358 35 15432809443686047859

> <PUBCHEM_SHAPE_MULTIPOLES>
783.63
9.46
5.29
2.85
14.78
6.05
0.29
-0.71
3.89
-2.5
-1.25
-1.5
-1.7
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1734.316

> <PUBCHEM_SHAPE_VOLUME>
421.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$