24983162
  -OEChem-04252408433D

 35 37  0     0  0  0  0  0  0999 V2000
   -7.3589    0.4460   -0.3658 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -0.7682   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.4157   -2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -0.9379    1.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.3165    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.7108   -0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    3.4638    0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    3.0249   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.0085    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -1.0055   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.3389    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -2.3327   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -0.3333    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.4927   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.6952   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -0.6072    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -1.6660    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -2.6628    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.0331   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.4366    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376    0.2962   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -0.1735    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.3905    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640    0.1930   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    0.3927    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -3.1182   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.5308   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.2196   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196   -1.9241    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -3.6961    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.1245   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -0.7201    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    0.5812   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639   -0.2537    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    2.3819    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24983162

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.09
11 -0.15
12 -0.15
13 0.09
14 0.34
15 0.63
16 0.42
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.04
24 0.19
25 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 0.59
6 -0.42
7 -0.34
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
3 5 7 23 cation
5 5 6 7 8 23 rings
6 13 19 20 21 22 24 rings
6 9 10 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
017D367A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1732

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18272355504449220655
10411042 1 18124032331045654470
10688039 33 18187644657178610236
10937287 8 17620470646524608568
11045977 3 18186524319233037467
11135609 127 18131339818277857961
11405975 8 18410296938708470811
11545043 162 17530970176673857955
12166972 35 17775287127811684338
12236239 1 17418369186278020895
12403259 415 17749101180464850685
12616971 3 18131630089109590655
12633257 1 18413105078346725014
13167372 99 18201160949735116041
13533116 47 18408324371666212123
13583140 156 18336270149172720003
13675066 3 17822295712428339067
13878862 14 18336528491439620917
13911852 28 18122623851854573454
14251764 38 18342179925715134281
15348495 7 18261398879620894579
15419008 47 17967812708915201413
15961568 22 14117509961386932410
17349148 13 17846787282038635483
17844677 252 18412267203710996801
18222031 100 18130795503986794854
192875 21 18273218573225482634
20157964 124 18341894108483451167
20511986 3 17631997715780726269
20715895 44 17986960648495005161
20832881 197 18114741521534656850
21033648 29 17749376079751925957
21033650 10 15266527095612926427
21065201 7 16877946057478239947
21304303 94 12107788450573991728
21315763 129 18411698751883558733
21315764 268 18408036304432050309
2132832 1 18059298660288247912
21792961 116 18115866305536174190
21859007 373 17677597701791021421
23559900 14 17676215683935460295
3004659 81 17561087981780716719
3411729 13 18187644782270530200
351380 180 18409165502525064119
4015057 19 18339635742002283289
4325135 7 14261342557472397467
4409770 3 15537889533191726006
474 4 18273217533743403642
5104073 3 18337684108810656107
67856867 119 18130218354443828507
8272917 22 18412546543972812958
8988823 20 18410572877134583751

> <PUBCHEM_SHAPE_MULTIPOLES>
449.1
14.99
2.62
1.27
21.01
2.24
0.13
-1.4
-1.86
-5.91
-0.24
0.84
-0.23
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.482

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$