69343392
  -OEChem-04182420343D

 45 46  0     0  0  0  0  0  0999 V2000
   -1.2865   -1.3063    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    2.7309   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    2.4367    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.7285   -0.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    1.2438   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    1.1578    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382   -0.2905   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.6954   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    1.8815   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -1.3443    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    0.7879    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.5525    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8912   -1.0052    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    1.5016   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.3975   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.5842    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -1.4656   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -2.7479    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568   -2.4556    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -2.8552   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -3.4969    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4058    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    1.3595    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    1.1753    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068    1.6908    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -0.3072   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.8455   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    2.9214   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    1.8855   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.9727    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8546   -0.4902    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.5232   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    2.4378   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    0.9295   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.0282   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -3.2860    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727   -2.5245   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -3.0073    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -2.9469    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -3.4331   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -4.5784    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    1.4975    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.7025    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.3898    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    1.2904   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69343392

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.03
11 0.03
12 0.05
14 0.62
15 0.44
16 0.62
17 -0.15
18 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.29
23 -0.3
3 -0.57
32 0.37
35 0.15
36 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.45
44 0.15
45 0.15
5 -0.73
8 0.12
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 5 donor
6 4 8 10 11 12 14 rings
6 8 10 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
7

> <PUBCHEM_CONFORMER_ID>
042218A000000005

> <PUBCHEM_MMFF94_ENERGY>
50.5596

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18336818703023681845
108634 29 18040726895647053443
10967382 1 18337956671671808318
11135609 12 17750815388302627819
11578080 2 16770973612964798843
11680986 33 18335712602408969786
11963148 33 18262792003402922955
12293681 25 17823440273831057179
12403259 226 17975411313799993350
12596602 18 17346328128354572443
12969540 37 18118964681114484494
13140716 1 17689724481827022610
14790565 3 18122068872880171908
15196674 1 18410293580170223437
15537594 2 18130785707292831055
16945 1 18121792883293447350
17492 89 18339642214033409591
20028762 73 18198906005488425039
20775438 99 17395532187966771269
21197605 99 18339363096724738482
221490 88 18335988567122169487
22149856 69 18339379521517747619
22182313 1 18337691766568480562
22393880 68 17823412687514239223
2334 1 18409739478034145646
23379529 103 18054515703499195431
23559900 14 18123180199915181610
23566358 2 18408881815566544751
23569917 315 18410299121037621350
23598288 3 17702381754780718525
2748010 2 18336845129867198374
33824 294 18410009901959692412
350125 39 18411419475908959074
4340502 62 18341891913786960820
474229 33 18336543914740734345
5104073 3 18339924805827744161
59755656 215 18410299129368573574
7364860 26 18268989779197486890
9709674 26 18260555515500153227

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
11.94
3.74
0.79
12.97
2.14
0.02
1.54
0.89
-1.47
0.04
0.01
-0.2
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.066

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$