564550
 OpenBabel05082101313D

 46 45  0  0  1  0  0  0  0  0999 V2000
    0.6033   -1.6237    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.1836   -1.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -0.7789    0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1482   -1.1667   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -0.9062   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6542    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.5266    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.7645    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -1.0742    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.6102   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -1.4938   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.8201    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.5619   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    1.1661   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972    2.9357   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.2351    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    0.3614    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    2.6437   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -2.2362   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.6283   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.5537   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -1.2149   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.8345    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.4033    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.8910   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.8093    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.1755    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -2.1607   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.5675    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.2538   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.9230   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -2.0992    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    1.5241    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367    2.1967    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    1.1908   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    3.7906    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    3.2777   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    2.5998   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.5876    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    0.7971    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.8101    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.4113    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -0.6977    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    2.8439   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    3.1812   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    3.0524    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
564550

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
11 0.66
13 -0.29
14 -0.28
16 -0.3
17 0.14
18 0.14
2 -0.57
3 0.42
32 0.15
35 0.15
39 0.15
40 0.15
5 0.14
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
3 14 17 18 hydrophobe
4 7 8 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00089D4600000055

>  <PUBCHEM_MMFF94_ENERGY>
37.2272

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17846499283455125264
10730089 88 13470419871706263241
12633257 1 16371281242586524684
13675066 3 17822573781321930367
14123260 362 17775291568385823024
14178342 30 16371010740971590114
14251751 18 11527953314112038788
14251764 38 18267024951101948369
14251764 75 18193283120547440244
14848178 5 8790887354568922692
15163728 17 18341343287633913884
15239191 94 8934998196116236676
15295992 7 17969509212148320794
15342168 16 18339929306789770484
17959699 21 18343016657851806760
18186145 218 17822850853725164519
21033648 29 16443609217336400908
21475661 188 18043803183015603853
23227448 37 18341330084498211677
23503958 8 8214139685591046423
23557571 272 17749690565573038338
23559900 14 18264205803715358298
23596394 208 12463296869054910364
27216 239 18114744952928280177
2838139 119 18119799223878789069
474 4 18335413565263623332
6034566 193 18199481032800244048
633830 44 18263636286482134407
7970288 3 9006520319914245448

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.47
2.56
1.52
4.18
1.76
0.36
7.69
0.3
1.8
-0.34
-1.02
-0.46
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
685.498

>  <PUBCHEM_SHAPE_VOLUME>
219

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
