173669
  -OEChem-04262411573D

 33 33  0     1  0  0  0  0  0999 V2000
   -3.0515    0.3724    0.6799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -1.7693    0.8193 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -1.4105   -1.1462 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -2.1599    0.4876 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -1.0660    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    0.1301    0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1284    1.2090    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.5865    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -0.2135    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -2.0648   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.8970    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    2.6159   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    1.2462    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -3.3092   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    2.9650   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    2.2802   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -1.3091    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.5459   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    2.1086    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    0.8737    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -1.4623    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    0.7035    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.7515    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.8047    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.6523   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.3957   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.1117    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    3.1533   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -3.7835   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -3.0728   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -4.0395   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    3.7697   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    2.5664   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
173669

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.27
11 -0.15
12 -0.15
13 0.1
15 -0.15
16 -0.15
17 1.25
2 -0.34
21 0.36
27 0.15
28 0.15
3 -0.34
32 0.15
33 0.15
4 -0.34
5 -0.9
6 0.27
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
1 5 donor
6 8 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0002A66500000007

> <PUBCHEM_MMFF94_ENERGY>
24.3515

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411419492814242354
11322862 65 17975697195097086909
116883 192 18335696148569029173
12403259 327 16702029737547244739
12553582 1 18335713766039158208
14178342 30 18343301427432521760
14251705 54 18412550907201084974
14251745 187 18339631270319069874
15099037 37 18336531751836548568
17357779 13 18340189860790956615
19141452 34 18412829053968291273
20645476 183 16302072268000427720
20645477 70 17829038064001466155
20693207 138 17983868783132106246
21665056 4 17472705723677491972
22721475 48 18410014363824207656
22802520 49 18339356344987981385
22889148 1 17025416804333403157
23402539 116 17967807233216747520
23526113 38 17766816361266786472
23557571 272 18335983048142156064
23559900 14 18051968122683776546
2748010 2 18047751490399690752
3060560 45 17614006612900019317
568465 68 17988343937064533296
57210444 14 17109881145792662172
598444 67 17906741297564736125
7364860 26 17977107082484020625
81228 2 18262246507921493481
8809292 202 17979920410848586486
9709674 26 18124587592458223286

> <PUBCHEM_SHAPE_MULTIPOLES>
326.9
5.88
3.78
1.1
2.37
1.11
0.11
3.26
-0.79
-0.68
1.31
0.06
-0.07
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.485

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$