3334605
  -OEChem-04262406073D

 34 36  0     0  0  0  0  0  0999 V2000
    0.6252    0.5054   -0.7515 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380   -1.4427   -0.4101 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -0.1904   -0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -1.5064    0.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    0.7435    0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    2.6803   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    1.8068    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    3.0423    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    1.3912   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.6385    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    0.9465    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -0.9988   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    0.3072    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    0.9737   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -0.9416    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -2.0453    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.3807   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -1.5346    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -1.8740   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335   -0.7319   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461   -0.8734   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    1.9288   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    1.6006    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509    3.8962    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    3.3224    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.0362    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.6457    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    1.9503   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.4659    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -2.8367    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.8949   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -2.5112    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577   -2.5040    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526   -0.1996   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3334605

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.37
10 0.71
11 0.37
12 0.05
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.01
21 0.19
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.7
7 0.3
8 0.25
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
5 3 12 16 19 20 rings
5 5 6 7 8 9 rings
6 13 14 15 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0032E1CD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.8727

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335707126937817852
10616163 171 18338800014054183186
11265709 11 18411140268569544209
11315181 36 18260270750483496140
11545043 162 17774718667552424248
12107183 9 17615686237687035122
12166972 35 17894915169476224597
12236239 1 18186240636558454772
12516196 113 18340766047954864113
12592606 108 18339080506238146859
12633257 1 16415197935532218255
12760667 363 18341894099909386331
12788726 201 18336260167673596795
12895836 83 8502653692740290821
13167823 11 18409730638891100228
13288520 33 18412263934961264261
13533116 47 18338800138407989140
13862211 1 18271524294959501871
14251752 14 17968367971108933213
14508225 48 18335695061974335357
14576447 43 18259984852038493930
14840074 17 17917710240401563095
14866123 147 18341335488258296737
15183329 4 17749097877650824175
15250474 111 18188483563286731170
15352361 1 18410292535949838595
17857418 61 18335136471422476122
18222031 100 18131064991292875325
18927931 339 18342744005260018831
19784866 240 18186524319090326981
200 152 18335136514108398429
20281389 69 9871751290981160694
20403669 9 18343587355999966246
21054139 6 18187365403290542842
21236236 1 18342177735254867833
21267235 1 18409173224649688411
21279426 13 18335971035355921677
22079108 93 13901907834165198461
221357 26 18413107264848867722
2215653 11 18335410309995054207
2297311 6 18343872108252994980
23198884 109 14851599969059905359
23402539 116 18342455946130072237
23522609 53 18054542263207799129
23559900 14 18337102492344043641
23622692 118 18410013230322437844
25147074 1 18265916764035801685
2871803 45 18186235139269334698
2916195 48 8646773283110346935
293599 30 8646777698526481807
3004659 81 18040430014579907706
329604 57 18409732876484769356
335352 9 18410289217137721685
351380 3 18413106190548147279
4214541 1 18338237064121997256
4325135 7 18409449228835011804
465052 167 18201161052371050606
497634 4 18259704471492831060
5104073 3 18202280286710430280
5283173 99 18114733850833979013
559249 180 18409727318681069845
5924683 9 18412264995449226665
59755656 215 18410572855908018127
59755656 520 18122905331210628085
6138700 20 18409729564938896751
77188 2 18341049743836823233
7970288 3 18340483490794958519

> <PUBCHEM_SHAPE_MULTIPOLES>
407.05
15.21
2.59
0.86
8.88
1.41
-0.04
-10.28
-2.39
-2.12
0.49
0.06
-0.01
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.877

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$