80600745
  -OEChem-06192423243D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.3390    1.5489    0.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    1.0734   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.1477    0.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    0.3925    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3370   -0.9779    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.6478   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -0.8269   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.5516   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.9943    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.2589   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.7387    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.7759   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.2835   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.8928    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -1.6560    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -2.6294    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.8301   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -1.3739   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.7328    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.4694   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.0868   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    1.1143    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    1.9805    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.5585    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.4361    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -1.5068   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.0966   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80600745

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.62
11 -0.14
12 -0.3
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.73
4 0.23
8 0.23
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04CDDEA900000001

> <PUBCHEM_MMFF94_ENERGY>
11.5648

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18187085044113583906
11031198 65 14490466474291213202
11127187 94 18411982468453220983
12032990 46 18339641269551671363
12186901 62 18114176420097596815
13214271 11 10737291246792107539
13296908 3 17917425445367405960
13764800 53 11386361526290089623
14250199 8 17531257200479666748
14350558 41 18272939306215519654
14993402 34 17603578630358662165
15775835 57 16877939412688962175
17834072 14 18059847359951221480
17870717 6 18271539597648247014
18186145 218 17023179465589830045
200 152 16486967384646277421
20201158 50 18202847634235452382
20279233 1 17561081410427837222
20281407 28 18060420243916195354
20281475 54 18130511949860569931
20528008 55 9151176441676386307
20645476 183 17749382663989654947
20645477 70 17917427648664646814
20653085 51 17022906782601169333
20671657 53 17989491835461627872
20711983 138 18060136583106969425
20871999 31 18335702723688952252
21119208 17 18113054926294456310
22485316 2 18060697316614750466
23402539 116 18341889632663734005
23402655 69 17749389217998803588
23403322 49 18131072589179894222
23500284 214 11458418016590033247
23559900 14 18271800199637598472
58051976 100 18334297560850654503
81228 2 16915682288417474024
93112 12 18333732433343396412
9882013 296 10087634909836513046

> <PUBCHEM_SHAPE_MULTIPOLES>
239.95
7.85
1.53
0.94
5.19
0.06
0
2.03
2.25
-0.98
0
0.1
-0.11
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.005

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
