67106296
  -OEChem-04262417543D

 61 64  0     0  0  0  0  0  0999 V2000
   -2.9630    0.4955    2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -1.0424    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    0.6181   -0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    0.8217    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.2625    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.6829    0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    1.5564   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.3260    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    0.0540    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -0.7884   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165    0.4621   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    2.9057   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855   -1.6812   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.6287    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127   -0.5321   -1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.7355   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.8065    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.1526    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.1450   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    1.5637   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6435    3.9179   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.7004    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    0.6846    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    2.4470    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    2.0965   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    1.5857   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.1486    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -1.6499   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -2.7408    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.2110    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -2.5698   -1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.6606    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -3.5751   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    1.6430   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.1701   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.4308    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.0489    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    2.7679    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    3.3364   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -1.5603   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -2.0873   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493   -1.0175   -2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    2.0525    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001    0.8937   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    2.2897   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6158    3.5528   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025    4.8644   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    4.1152   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338   -2.3533    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -3.6541    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -2.8777    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733    3.2225    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257    2.6287   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    2.3083   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.8704   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -2.8362    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.9538    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.3792    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -2.5018   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -4.4447    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -4.2908   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 27  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 43  1  0  0  0  0
 18 27  1  0  0  0  0
 19 25  2  0  0  0  0
 19 44  1  0  0  0  0
 20 26  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67106296

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.05
11 -0.2
14 0.41
15 -0.15
16 0.05
17 -0.18
18 0.65
19 -0.11
2 -0.57
20 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 0.63
28 -0.15
29 -0.15
3 -0.84
30 0.16
31 -0.15
32 -0.15
33 -0.15
4 0.33
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.62
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.55
60 0.15
61 0.15
7 0.37
8 0.37
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 4 cation
1 6 donor
3 3 5 14 cation
5 4 9 10 11 15 rings
6 16 28 29 31 32 33 rings
6 4 11 17 19 24 25 rings
6 5 14 20 23 26 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03FFF5F800000001

> <PUBCHEM_MMFF94_ENERGY>
94.0661

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18337118938512090437
105312 117 18410299146300178895
11578080 2 18265630814451748419
12788726 201 17775010063592586360
13257819 101 18040989601995975445
133893 2 17984713208094224411
13782708 43 12319471969635208932
14117953 113 18270401578050862710
14118638 360 18117556447674951370
14279260 333 17096912596012415144
14713325 29 18338238279967117771
14955137 171 13262689071620571495
15064981 113 17418100867102967844
15163728 17 18408610232363545519
15183329 4 18343021069168231396
15439362 3 18195245521289968655
19377110 9 7925912565372938056
20511986 3 18341606084130124184
23559900 14 16916773136863748033
244849 19 17826823368679127715
249057 3 18411417290070954500
27425 322 18041279963112496890
2838139 119 18262233327067847045
3633792 109 18129656387858609001
4015057 19 16056316262067957208
4058900 60 18338801113613576115
469060 322 7997698656825964911
504579 68 18201730574336915980
5085150 59 17274812524402744318
5265222 85 18128819831414246796
6328613 192 18410574028618784156
6898599 12 18194969762698724300

> <PUBCHEM_SHAPE_MULTIPOLES>
647.46
17.57
3.99
1.8
13.63
1.18
-0.43
-13.63
3.67
3.66
1.42
-1.45
0.14
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1403.937

> <PUBCHEM_SHAPE_VOLUME>
351.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$