65276856
  -OEChem-04192421003D

 31 32  0     0  0  0  0  0  0999 V2000
    2.3985    2.2113   -1.1452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -1.3305    1.2903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -1.4528   -1.2268 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    2.0866    0.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.2301    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.8948   -1.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -1.3226   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.0226   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.4910    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -2.5172   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -1.5820    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.7086    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    1.4433   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.6848    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.3717    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.4149    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.6417   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -0.7517   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -1.3309   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    2.2902    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.8785    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -2.6116   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -3.4551   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -2.3839   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400   -1.6364    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -0.7745    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369   -2.5235    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    3.0235    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.4569    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.4995    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108    1.1576   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276856

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
12 -0.14
13 0.46
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.19
2 -0.19
28 0.4
29 0.15
3 -0.19
30 0.15
31 0.15
4 -0.85
5 -0.57
6 -0.51
7 0.18
8 0.34
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 donor
3 4 5 13 cation
3 5 6 8 cation
3 7 10 11 hydrophobe
5 1 5 6 8 13 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E40BB800000001

> <PUBCHEM_MMFF94_ENERGY>
25.7021

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342174432440620547
116883 192 18192152590554225580
12363563 72 17489591168553148081
12553582 1 18266761124582966184
12670545 2 17896314723319491458
128993 33 7781504881033324502
13083527 12 18262223466313435288
13897977 13 9007052466081527571
17492 89 18412268328423515423
17834072 14 18271796900569919632
18186145 218 16732985331717156033
192875 21 18408318865650020482
200 152 18272370884014703854
20626108 58 18335405855960831730
20645477 70 18334582373048602506
21503847 285 8935010286697283188
21864079 5 11458718226055969886
23419403 2 17978470288345765144
23557571 272 17632296722645452602
23559900 14 18342450439945556432
251288 83 16558742443072105808
2637199 183 9367054606435021434
2748010 2 17185042107115167481
3004659 81 18409448068138612086
463206 1 18129654330939254191
5161694 15 17530683203701275293
5262128 65 18268729250238390662
633830 44 17530684295166651057
9709674 26 18408893935858843090
9882013 296 11023817379693938913

> <PUBCHEM_SHAPE_MULTIPOLES>
344.79
8.32
2.56
1.24
1.68
0
-0.1
-3.69
2.27
-1.48
0.31
-0.16
0.03
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.816

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$