8035027
  -OEChem-05112409023D

 44 46  0     0  0  0  0  0  0999 V2000
    1.1418    1.9021    0.2978 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.5457   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -2.5412    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    1.7632    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760    1.6041   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -0.2447    0.6936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.2756    1.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    1.1848   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.0223   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    2.5006   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.4121   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    2.9128   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    1.7332   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -0.4733    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.2046    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -1.9126    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    0.5366    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -3.9777   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    0.2541    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.3601    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -4.4833   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733   -0.5669   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    0.1571   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    1.4732   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779    0.9429   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    1.3127   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.8311   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.2883    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    2.3802    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    3.2997   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    3.7102    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    3.3148   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -1.2534    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -1.2839    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -4.3348    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -4.3385   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -0.4368    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    1.2289    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -4.1187   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -4.1114    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -5.5764   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -1.6304   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2587   -0.2314   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.3882   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8035027

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.69
18 0.28
19 0.48
2 -0.43
20 -0.04
22 -0.15
23 -0.15
24 -0.01
3 -0.57
33 0.37
34 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
5 -0.28
6 -0.49
7 -0.73
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 11 13 14 15 rings
5 5 20 22 23 24 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
007A9AD300000001

> <PUBCHEM_MMFF94_ENERGY>
33.9525

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18412548703824372369
10693767 8 18058736784820689566
10763959 59 17749395896905499428
11069576 57 18057315102910391143
11719270 70 18411409597225663778
12236239 1 17775569736227536264
12730499 353 18334863826550476905
12788726 201 17346043247653730977
12838862 33 18409442619070526420
13911987 19 18338243768207523189
14528608 73 18412544335895840869
14659021 117 16030966579177586255
14790565 3 18337956817300133668
14931854 50 18129082593973252335
15183329 4 17774716473473579669
15250474 111 18200586978874124025
15475509 84 11891317756243053662
15537594 2 17917990590655900463
15842332 3 17629777681740380857
16989378 47 17344927221402039622
16993438 75 18118406370206096403
17138139 8 17630586007539422751
200 152 18202004330682317849
20028762 73 18130225952769061438
20645477 70 18335705992538957411
21054139 6 18201994451977741343
22289505 5 18259982643718935244
22393880 68 18201152260704630447
23559900 14 18337107861031694795
23576562 1 17899709130995895772
25147074 1 17987526905362228697
3060560 45 18410581673786606278
335352 9 18410863188051188052
38695281 34 18410013260091510854
3882209 13 17179660586119065539
4098825 35 18336825300441269997
46194498 28 18190733147160464007
53917941 68 18197493146115821842
59682541 52 18195785416286402133
59755656 215 18260269633881819532
6025842 7 18411134697664528583
8863177 126 11959722798286279933

> <PUBCHEM_SHAPE_MULTIPOLES>
464.32
13.3
4.13
1.15
12.6
5.97
-0.06
-9.29
-5.27
-3.2
-0.71
1.47
-0.22
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.896

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$