67510439
  -OEChem-05042417553D

 48 49  0     1  0  0  0  0  0999 V2000
    4.1595    2.5406    0.1544 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.9899   -1.8368 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.8915   -1.6097 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.1901   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -3.3564   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    2.1112    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.9830   -0.2750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    2.5362    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    1.1660   -0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -3.0381   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2722   -2.5616    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -3.6769   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5864   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -3.0916    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.1410    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.2435   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.6465    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0600   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.6710    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    0.2002    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338   -1.2085   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.2713   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    0.7560   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -0.0745   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    2.8736    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258    4.3667    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    2.0554   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    4.7705    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -3.8226    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -4.1094   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -4.4771   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -2.9446   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.0522   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.2046   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -3.8518    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -3.0590    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.3280    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    0.2734    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -2.1727   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    0.9662   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.3682   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -0.1363   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    3.2865    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    4.9034    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    4.6436    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    4.2561    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    5.8488    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3341    4.5203    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  2  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 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67510439

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
79
58
15
134
11
20
148
57
41
112
86
56
55
19
68
101
137
62
122
133
145
54
154
44
110
156
146
74
100
106
128
27
77
107
26
52
131
72
127
32
4
153
51
85
95
59
18
50
130
103
123
81
17
90
91
80
30
114
141
10
102
47
63
71
69
121
75
73
126
108
142
67
21
155
49
25
136
143
2
92
84
39
135
139
118
43
64
76
78
61
93
22
115
83
29
129
97
98
89
105
82
99
46
14
36
65
16
149
33
38
140
70
23
28
35
144
40
13
120
66
125
111
3
147
31
48
113
9
45
5
151
119
96
37
88
116
60
157
152
104
53
42
24
34
124
117
6
8
109
12
94
132
87
150
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.34
10 0.44
11 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.54
17 -0.15
18 0.09
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.43
23 0.28
24 0.16
25 0.57
26 0.06
27 1.02
3 -0.34
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
42 0.15
43 0.37
5 -0.57
6 -0.57
7 -0.73
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 28 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 11 13 14 15 17 19 rings
6 9 18 20 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
040620A700000001

> <PUBCHEM_MMFF94_ENERGY>
75.0573

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18270402663991753558
11513181 2 17771623443309595535
12788726 201 18272091565428587113
12978246 48 18051412860062646753
13583140 156 17459760224370421203
13617811 41 18336532924542591885
14117953 113 17544186087059101893
14363568 33 18051138291820219883
14647877 51 17406556287000802976
14739800 52 18195228122356432106
14931854 50 18411421751640389565
14932702 115 18201716258519789913
15003188 8 17040340320996153288
15297060 5 18060147496429062002
15351339 4 18191861443263665600
15420108 30 17977668615825825304
15927050 60 17478319199506583367
19319366 153 18188767382999015434
20531524 4 17114385299787558584
20715895 44 17686323284409152597
20764821 26 18198882799848488721
21864079 5 18408886252157446350
23558518 356 17979637827997296779
23559900 14 17985827025751739167
245318 6 17822867479654052022
38570 142 17968672592034044182
437795 70 18196117528858772774
474144 1 18260539018298602408
5047190 69 18054784251210005016
5312544 6 18334294262305117740
5895379 119 18125158225955669554
6287921 2 17838902534032542975
6371009 1 18194666099646467171
7288768 16 17387127783488551234
9980921 221 18122097358174093700

> <PUBCHEM_SHAPE_MULTIPOLES>
521.85
10.17
6.41
1.62
1.55
5.06
-0.21
2.96
2.46
-0.29
-1.22
-1.9
0.31
-4.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.141

> <PUBCHEM_SHAPE_VOLUME>
294.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$