69345523
  -OEChem-04162416023D

 41 43  0     1  0  0  0  0  0999 V2000
    6.7668    0.9384    1.5882 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -1.0506   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -3.1013    1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -0.2234    0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.6837   -1.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -3.8246    0.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.4488    0.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7003   -1.5567    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701    0.9454    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -0.6112   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    1.9808    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.1887   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.2325   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -2.8865    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    0.1625    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.1799    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.2828   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    3.2595    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    2.4672   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.6515   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    3.5027   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.5735    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -0.2999   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    0.5461    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    0.1087   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.5596    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -1.7376   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -1.2651    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    0.1110    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    1.8060    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    0.4106   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    0.5179    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    4.0658    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    2.6581   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.9925   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    4.4984   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.9176    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718   -0.6382   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    0.0839   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -3.6255   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -4.7579    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69345523

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.57
11 -0.15
12 -0.15
13 0.12
14 0.57
16 -0.15
17 0.31
18 -0.15
19 -0.15
2 -0.57
20 0.16
21 -0.15
22 -0.15
23 -0.15
24 0.19
25 -0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.37
41 0.37
5 -0.62
6 -0.8
7 0.2
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 15 17 22 23 24 25 rings
6 5 13 15 16 17 20 rings
6 9 11 12 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042220F300000001

> <PUBCHEM_MMFF94_ENERGY>
73.3479

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18343581824541310873
10319688 45 18052818336576436455
105312 117 18337107852816384453
10912923 1 17603588564829014382
11056379 131 18336835281106703659
11545043 162 18343026601265540794
11796584 16 18338524019878281222
12107183 9 17972307418160592842
12403259 118 18409166649497863684
12596602 18 18188201109326099512
12616971 3 16443348663530263620
12788726 201 18043828686710612299
12930653 34 18410858754469058319
13073987 5 18408879660031181866
13583140 156 18202282506833916686
14068700 675 17970347233936751327
14178342 30 18333456442977125927
15463212 79 18187645739789300537
17844677 252 18337396049490636120
19489759 90 18410009939986650607
20645477 70 16630250204108080230
21033648 29 17703498948387321952
21065201 7 18411989048411904470
21304303 282 18262504907083349959
2132832 1 18042409212898398901
21401589 2 18270689641285761865
22182313 1 17774739600895912494
22956985 138 17112690952564139963
23081809 10 17313105272388411054
23522609 53 17386587794910232468
23557571 272 18342185461589621749
23559900 14 18268725917755388638
32027 91 18054517907075965454
3418910 222 18117850025880727628
341906 21 18410291385173215120
376196 1 17769377124153422909
4073 2 18411983551164820122
4144715 1 18336835277306998176
497634 4 17894910784193555903
508706 21 18343298132855469385
5104073 3 18202290169546320002
5969126 39 18200584930354462255
59755656 520 18261389989001512463
90127 26 18060140942546273294
9849439 229 17978228258349116649
9981440 41 18341614768216743667

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
14.62
3.47
1.43
18.26
1.12
0.18
-5.26
-1.21
-9.52
-1.06
1
0.04
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.882

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$