68705833
  -OEChem-05042401493D

 45 47  0     0  0  0  0  0  0999 V2000
    1.9138   -1.5387    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    3.1003    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    2.1087   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -1.5169   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.3009   -2.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.7560    1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    0.2704    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.0667    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.1100   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    1.6165    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -1.2655    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.7065    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.8556   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -1.0975   -0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -1.5448   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.8181   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1541    1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.4164   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -0.8746    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.5822    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    2.2017   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.8814   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520    1.0613   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780   -0.0464   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -1.3026   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -1.2098   -1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    2.0473    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.3800    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -1.6838    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -0.1484    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.8420    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    1.9266    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.5767   -2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -1.6772   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -2.1679   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -1.9194   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.6874   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -1.3102    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.7980    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    3.6303    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    2.9537   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    2.0506   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2428    0.0695   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971   -2.1988   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    3.8808    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 27  1  0  0  0  0
  2 45  1  0  0  0  0
  3 27  2  0  0  0  0
  4 18  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68705833

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
10 -0.15
11 0.08
13 -0.15
14 0.07
15 0.14
16 -0.15
17 -0.15
18 0.31
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.16
26 0.48
27 0.63
3 -0.57
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
5 -0.56
6 0.14
7 -0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 27 anion
6 11 12 14 16 17 19 rings
6 4 18 22 23 24 25 rings
6 7 9 10 13 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
04185E2900000003

> <PUBCHEM_MMFF94_ENERGY>
89.5257

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18410577245512215948
10906281 52 18341335509996487073
11112241 14 14129626643601216981
11796584 16 7997684337383816233
12107698 1 18410854339822257504
12166972 35 17203058374716190630
12236239 1 17676764293610518451
12596602 18 17822012050970227587
12633257 1 17095510817228824232
13533116 47 17676480614608697130
13782708 43 16773225310390644783
14251751 18 9511461100156259476
14251764 38 18411991238629259564
14341114 328 18261107457077796561
14528608 73 18334010622533157498
14739800 52 18336251444927620344
14787075 74 18113891685124664107
15163728 17 18271257022880170865
15475509 35 7853566903219756869
15849732 13 18131061599197555002
15961568 22 18410013255717994372
17349148 13 16950286212929823591
17844677 252 18411984632837358291
1813 80 13686297984672155099
19377110 9 17894925035717736235
19784866 140 14764352630469048131
20511986 3 17458610234382274999
20567600 234 16950280749789159501
20775530 9 9510370363711859992
21641784 216 16916799469677680545
21781051 124 17203053005300858222
23557571 272 18202005383085987435
23559900 14 17985266270484472927
23569914 152 13610333620327603033
34797466 226 18341335569345723183
394071 54 15864360176859951734
474 4 17749107794387367296
6669772 16 15338822197659148806
7288768 16 17317599130882943672
8988823 20 7853573496252973278
960060 61 13829853573370051856

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
13.85
2.52
1.8
6.27
1.93
0.24
4.35
1.74
-0.4
-0.17
-2.11
-0.76
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1153.248

> <PUBCHEM_SHAPE_VOLUME>
283.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$