66879438
  -OEChem-04262416313D

 39 40  0     0  0  0  0  0  0999 V2000
    1.4842    2.8970    0.8128 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.8413    0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -2.8611   -0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    0.9872   -0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.9638    0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.4248   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.6028    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    1.6303   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.4310   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.6138   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    1.8842   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    1.4179    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.7447   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.6952   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.0217    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.2872    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838    0.0711    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -3.9958    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -3.1476   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -0.4537   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.4788   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -1.5577    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.5338    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.3041   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    2.5784   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    0.7782    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    1.5155    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312    2.3961    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.0649   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.8917   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    2.0766    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.0178    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    0.3888    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -4.9262   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -3.9838    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -4.0122    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -3.5343   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -3.3199   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.7235    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66879438

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 -0.14
11 0.34
12 0.37
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.27
19 0.14
2 -0.82
29 0.15
3 -0.9
30 0.36
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.51
6 0.37
7 0.27
8 0.32
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
3 2 4 9 cation
3 4 5 11 cation
5 1 4 5 9 11 rings
6 10 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03FC7FCE00000001

> <PUBCHEM_MMFF94_ENERGY>
38.5456

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18266744764635947255
114674 6 18335138738865086978
11552529 35 17916304012363882911
117890 22 18410860979256342671
12038231 1 18265614458151181222
12506688 2 18411136918231172756
12553582 1 18412540981694837182
12596602 18 17131558361167975531
13122387 1 18409163303238844010
13140716 1 18125157392652957705
13533116 47 18271526524311129391
13583140 156 17559670840437230433
14178342 30 18197771313566918129
14251705 54 18409446973159562150
14617045 38 18336278885004052054
14866123 147 17475798645696836881
14916288 52 18266456503880122638
15422964 175 18409442583645333740
17804303 29 18339937003666953989
17859628 97 17040354614789420592
1813 80 17313109674176320357
19930381 70 18409166584847098427
20281475 54 18336548325482607349
20291156 8 18336549304877250542
20645477 70 18045485672239707765
21279426 13 18190452754595023077
21673915 165 18267864076115607738
2255824 54 17974293419201208756
23559900 14 18337381648565837620
314173 41 18340497711404535444
3737641 26 18339373984920053242
5486654 36 17907304247860808554
6433294 58 18337953390053621682
7097593 13 18341618156686912295

> <PUBCHEM_SHAPE_MULTIPOLES>
374.94
8.45
4.41
0.97
0.66
3.43
0
3.83
1.94
-3.3
0.48
0.2
-0.24
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
758.381

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$