146152698
  -OEChem-06142410153D

 42 44  0     1  0  0  0  0  0999 V2000
   -0.9797    2.2121   -1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -3.0544    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    0.7070   -0.7381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.6663    2.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848    1.2644    1.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629    0.2232    1.4626 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -0.9887    1.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.1963   -1.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9975    0.4463    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    2.3164   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    0.0738   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.1445    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.8484    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -0.8578    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.5695    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -0.3736   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.5168    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    1.2634   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   -0.6708   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.5781   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.9468    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -1.9623   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -3.0160   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    1.6016   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    3.1555   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    2.7031   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.4345   -2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.7776   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.2148    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0919   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.7421    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    2.6106    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9082   -1.4381    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.4673    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    0.6469    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.4952   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.0414   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5425   -0.1006    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327   -0.0825   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.3061   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541   -1.1718    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0990   -3.9507   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152698

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
38
61
43
24
29
34
56
36
62
63
2
49
44
47
35
46
11
13
50
27
9
18
20
53
14
25
12
3
67
48
55
5
31
60
10
51
8
37
22
57
17
23
65
59
21
68
39
26
32
54
40
64
45
6
28
42
52
33
66
16
41
30
15
7
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 0.14
12 0.09
13 0.06
14 0.09
15 0.06
16 -0.12
17 0.37
18 0.57
19 0.2
2 -0.57
20 -0.14
21 0.62
22 -0.2
23 -0.18
3 -0.73
37 0.37
4 -0.21
40 0.15
41 0.37
42 0.18
5 -0.21
6 -0.51
7 -0.37
8 0.3
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 6 acceptor
1 7 donor
6 6 7 16 17 20 21 rings
6 8 10 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61CFA00000001

> <PUBCHEM_MMFF94_ENERGY>
38.331

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17131283363075897421
10498660 4 11095585794011166524
10571361 74 18340480166569698135
10912923 1 18271540774659462505
11796584 16 15719392866850913529
12390115 104 11599714099965851773
12403259 118 16773799164991710857
12422481 6 18269840830513564415
12523318 42 17489592264629534579
12596602 18 17918273138604217786
12616971 3 18337406980272185953
12633257 1 18201726119716929220
12760667 363 17895197653860056369
12892183 10 16845582980576079109
13103583 49 18126576621836042016
13533116 47 18337951298161403281
1361 87 16950862335331775106
13782708 43 18265891359662714614
13911852 28 18117274762134203562
13914758 101 18334290938950262629
14211702 104 18339365270579622423
14251757 5 13406783429358379855
14848178 5 18261393377514444003
14950920 106 17917426493096787912
15052358 14 15213289829749914151
15183329 4 14923934636023131663
15188451 53 18201996647254512695
15575132 122 8574174743102255039
15880784 105 18413952780399967273
17857418 61 18408324393325619431
18222031 100 18040718069167051748
19315092 285 18272932756221614593
19377110 9 16917060105430878805
193927 3 17530973440770173728
20028762 73 18412823581764004310
20775530 9 17316762071541948546
21315763 87 18412536622234427682
21315764 119 13407064873579145019
21401589 2 13542453268019563789
22061861 79 16732986448830490123
2215653 11 16732979838749071801
23559900 14 16226055521464093925
3014063 24 18409441510103774967
312425 54 18201443528027655627
314194 84 18114754758676174874
5104073 3 17775574143428186209
5924683 9 18201725050913605361
613672 6 17240762912532505800
633830 44 9583249314193951077
8988823 20 18338231686337756541
960060 61 13406797722608496960
96874 4 18341885342767320375

> <PUBCHEM_SHAPE_MULTIPOLES>
436.69
17.03
2.81
1.77
16.12
1.62
0.39
14.44
2.81
-0.24
-0.45
0.45
-0.43
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.318

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
