67595521
  -OEChem-04162418243D

 71 74  0     1  0  0  0  0  0999 V2000
    2.8157   -1.6662    1.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -1.2042    1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.9296   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    1.0481    0.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2034    2.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    0.9581    1.9905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    0.0659   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.8703   -1.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7913    1.1982   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    0.0000    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.7966   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    1.3299    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -0.3788   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -2.3634   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.8974    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    1.7732   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.9461   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -0.9688    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    2.9230   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.6807   -2.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    0.3632   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    3.4988   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.0266   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.0429   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -0.2405   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.8034    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    0.5015   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -4.3693   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -4.3856   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.2008    3.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    1.2766    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -5.0488   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    1.0731    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945    0.8385    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8992    0.2546    2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7799    2.3661    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.8831   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    0.8502    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    2.4100    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.1648    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    1.4480    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.3397   -3.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610    3.4055   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    3.3713   -4.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -1.2587   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445    0.6225    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    4.3924   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.5117   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -2.5762   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -0.4793   -2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.4008    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -4.8858   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -4.9142    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -0.8091    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043    0.4369    4.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.1879    3.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    1.5281    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    0.3325    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523    2.0710    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -6.0940   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -2.3227    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.3386    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430    2.0839    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023    1.5058   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610   -0.1755    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7747   -0.8129    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6584    0.6582    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804    0.3245    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8219    2.8947    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1737    2.4471    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    2.8966    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 61  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 32  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67595521

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.65
10 -0.24
11 -0.15
12 0.26
13 -0.14
14 -0.14
15 0.27
16 -0.15
17 -0.15
18 0.81
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.27
31 0.27
32 -0.15
33 0.28
34 0.27
35 0.27
36 0.27
4 0.05
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.81
60 0.15
61 0.5
7 -0.18
8 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 cation
3 1 2 18 anion
5 4 7 9 10 11 rings
6 13 20 21 25 26 27 rings
6 14 23 24 28 29 32 rings
6 9 11 16 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04076D0100000001

> <PUBCHEM_MMFF94_ENERGY>
114.8354

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.971

> <PUBCHEM_SHAPE_FINGERPRINT>
12788726 201 17469601175714628638
13540713 5 17753883124264704380
13782708 43 15430024436103502777
13955234 65 18264222339555355559
14840074 17 17970319634750603008
15297060 5 18200865262252440418
15392192 104 18117301288621785587
15448158 6 14852150811253107288
16090146 7 18047723148053313038
16994733 274 16271916143126717659
19319366 153 18342747308342927775
20505436 4 17606700268519559140
20739085 24 18190730956431756782
21049683 271 18045522827759699750
21781055 127 18272103690432727304
23559900 14 18117571639206289039
513202 73 17463654673703250234
5385378 56 18272367538367367394
57527293 21 17386575794475973743
57527358 35 16198144432247835190
57527573 199 17917705838139192424
6058803 2 17611178643893190124
6679774 75 18113625586269036442

> <PUBCHEM_SHAPE_MULTIPOLES>
708.31
16.44
4.86
3.29
35.53
7.05
0.82
-15.82
20.18
-3.55
-2.4
-2.88
-2.33
-2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1521.692

> <PUBCHEM_SHAPE_VOLUME>
394.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$