146149814
  -OEChem-06142410143D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.7079    2.6978   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.3559    0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -0.9038   -1.9041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -1.0640   -0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.1203    0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.3033    0.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.5538   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1564   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.3087   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -0.6508    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.7634    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7276   -0.4281   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8090   -0.9447    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.6489    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.8498    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6956   -1.3652    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.2709   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.5993    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -1.0203    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.8818    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253   -0.0540    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -1.2313   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194    0.4240    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.7531   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    0.0745   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    1.5826   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    1.8716   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2285   -1.7220    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -0.1576    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    1.5328    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    2.8488    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -0.9233   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8909    0.6396   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.2375    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -1.7381    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1944   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.9468    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    0.2214    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -1.8765   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    1.0683    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -1.0254   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3165    0.4467   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  3  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149814

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.3
12 0.2
13 -0.2
14 0.54
15 0.4
16 -0.18
17 0.16
18 0.39
19 0.16
2 -0.17
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.21
34 0.37
35 0.18
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.21
40 0.15
41 0.15
42 0.15
5 -0.73
6 -0.62
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 5 donor
1 6 acceptor
6 20 21 22 23 24 25 rings
6 6 7 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B611B600000001

> <PUBCHEM_MMFF94_ENERGY>
55.7515

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12823292416306420899
10076449 9 17530973510196285899
10299344 5 17203611492772020003
11089746 13 12107790705273188854
11524674 6 15123502614597798341
12236239 1 18261671472119810064
12516196 113 18413386536059183440
12592606 108 18271240617329343071
13668630 136 18409451375495707335
13673619 4 17988922258173371216
13685833 64 18411981369068076739
13690498 29 18410568466662392933
13914758 101 11743840253309082463
13941219 33 16774077362918359063
14444916 359 17775575225829114511
14528608 73 18335702716053741176
14617045 38 18060419101439629295
14767858 380 18113621179578823324
15301273 46 13830138307741889833
15461852 350 13045956697821971754
15537594 2 18340476812099460839
16728433 281 16662587894013099469
17844677 252 16988561286861857024
18335252 98 18202284693742156726
19489759 90 11746944165770221892
200 152 18260260820076171552
20105231 36 18343871017400594807
20157964 124 15213018229071867874
20554085 129 10953737854366980885
20567600 254 9223232953498749613
21049683 271 18040437723967732893
21150785 3 16950282918483899824
21267235 1 18411140242810030081
21344244 181 18059864935238024278
21403212 168 10663824061335399852
21591340 7 9871746867729289713
21774942 28 13046209546937126263
23081809 10 17968658203645305696
23198884 109 14634865328025085149
23516275 137 16271388364798608542
23559900 14 17917695912069137368
23569917 315 17822289025560685410
23569943 247 17904768774195902986
24771293 8 18409164421017199700
2838139 119 13695867017257502510
3004659 81 18186796994069548273
33382 64 17131553847753745046
335507 130 18059855082624627676
34797466 226 17917993897817719360
4325135 7 18342174471359109388
497634 4 17989206993478886176
5207 217 17894068502826429746
54039377 194 18410859880267045359
6394761 36 14620797093874923395
999808 66 18408891750448567907

> <PUBCHEM_SHAPE_MULTIPOLES>
477.84
23.9
1.75
1.25
12.23
0.84
0.26
-10.83
0.8
1.2
0.03
-0.35
-0.35
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.601

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
