146152880
  -OEChem-06142410153D

 52 54  0     0  0  0  0  0  0999 V2000
    1.1908    0.8522    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    0.7144   -2.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.8112   -2.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.3693    0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -0.0345    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.1685   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.8131   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.9639   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.1342   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.3133   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.0743    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.1856    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.1072    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.8198    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -3.1394   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -1.5114    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    0.0513    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -4.2041   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -3.0900   -2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    0.3829    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.9262    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    2.0978    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    0.7158   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831   -0.1785    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961    3.0589    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4026    1.6770   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955    2.8485   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    1.7795   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.2677    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -0.2552   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -0.7441    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904   -0.6047   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -1.1367    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.4844    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    1.9297   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -3.5141   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -2.5593    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.9037    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -2.1707    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.8835    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -3.9450   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -4.2912    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -5.1854   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -4.0730   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.3748   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367   -2.7830   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    2.3204    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532   -0.1824   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   -0.6767    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    3.9716    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811    1.5137   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681    3.5968   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  3  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152880

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.06
11 0.2
12 0.57
13 -0.18
14 0.11
15 0.18
16 0.48
17 -0.3
2 -0.21
20 -0.2
21 -0.02
22 -0.15
23 -0.15
24 -0.18
25 -0.15
26 -0.15
27 -0.15
3 -0.21
39 0.37
4 -0.73
40 0.15
47 0.15
48 0.15
49 0.18
5 0.59
50 0.15
51 0.15
52 0.15
6 -0.71
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 24 hydrophobe
1 4 donor
1 6 acceptor
3 15 18 19 hydrophobe
5 5 6 13 14 17 rings
6 21 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DB000000001

> <PUBCHEM_MMFF94_ENERGY>
41.9564

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18342463634105786007
11103572 95 18270954658554877914
11475781 23 18201727228346194428
12107183 9 17530684329879375936
12373685 5 17845921962926454854
12422481 6 14851893581445403239
12616971 3 17240484749655763700
12895836 83 18411699872801191481
12895837 130 18189629395730547540
13073987 5 17533228694138290328
13257819 37 18343302570511091719
13540713 4 17701524341526060339
13944108 23 17688591559633729341
14257110 125 18187365415906347761
14840074 17 17676496029747722973
15163728 17 18269002994822412991
15183329 4 17775286015151592313
15328829 1 18114177502619604592
15439362 3 18196092140669281799
19302320 297 17603878792707300060
19315092 285 12606847943605380894
19319366 153 17967812704487806585
19958102 18 18058746688566373940
20511986 3 18343297072837005394
21223535 225 17560809766632112657
21298829 104 18186801379705619096
21756936 100 18040154032935077531
21774942 28 18200878366609772968
22393880 68 18201437042743173842
23559900 14 17703784864550075666
249057 25 17750798929545071574
2838139 119 18408603669136994029
3178227 256 14851603272681365416
32027 91 17344375297315573014
3610482 184 17751101269361935396
4015057 19 15697996379100965619
4173938 306 16988548101407080050
4461854 278 8502361287020428344
44880568 143 17203616947613407376
497634 4 16734396104036216459
57527295 17 15840989954348914243
57724786 102 16298679394803742404
59755656 520 16660364792152357704
613672 6 16916799504401239576
633830 44 17458631155025516674

> <PUBCHEM_SHAPE_MULTIPOLES>
524.87
21.23
3.69
1.72
36.66
3.11
0.64
-16.34
0.57
-8.28
0.9
1.54
0.08
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.03

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
