70611244
  -OEChem-05042407163D

 46 47  0     1  0  0  0  0  0999 V2000
    4.0490   -0.8572    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7618   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    2.5006   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -2.7218   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -0.1641    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970    1.0312   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.4930   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    0.8849   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.6290   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -0.4378   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.0243    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.0657    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.0132   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.2313    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.1936    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.1411   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.3648    0.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6871   -0.8190   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.6711   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -1.8665   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.9352   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -1.7820    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -0.1735    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274    1.9643    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    1.1284   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.5707   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -2.3368    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    1.7183   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995    0.9457    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533   -1.7125    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668   -2.5540   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925   -0.4382   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5397   -0.5372   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.0376    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.0556   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.2619    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.1668   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    0.4330    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.7627    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.7319   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    2.8806   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    3.8308   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    2.9760   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -0.8244    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -2.5864   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -1.8987    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611244

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.2
18 0.28
19 0.66
2 -0.43
20 0.66
21 0.28
22 0.06
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 11 12 13 14 15 16 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0435712C00000001

> <PUBCHEM_MMFF94_ENERGY>
41.6854

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18340769364028618101
10670039 82 15357973408938578510
11796584 16 18343299245726635579
12107183 9 18125167039334043361
12236239 1 17988925561234875488
13167823 11 18411696608584140671
13533116 47 18202565094317680098
13544592 145 17894353284521783034
14341114 176 18335423487070730181
14863182 85 16558477413588709678
15183329 4 18411141316256526485
15848702 151 18334293197327373125
17349148 13 16988851587700610427
17844677 252 18409172095432024693
1813 80 18128550271441589550
18186145 218 17313379050398748361
18222031 100 18270689662902931570
18335252 98 18191310579754501003
19784866 240 18201443540880940922
200 152 18202844335969412571
20554085 129 17986384715309492928
20612939 158 18408608067178002984
20645477 70 18408885144292727858
21267235 1 18259988180870367299
220451 1 17988368182265655983
221357 26 18187079529381169253
23081809 10 17917994997244691241
23536379 177 18411980265414507985
23559900 14 18410006654626826451
23569943 247 17459740411786713707
29717793 49 18412823577773998007
3004659 81 18413103948675400242
34797466 226 18187926231345126497
4073 2 17968661647618311523
439807 62 18129938009914728287
46194498 28 18334011683843604836
5104073 3 18272657869909261635
59682541 52 18335419058305177871
6025842 7 18339644538000418404
633830 44 17822286916329762899
6695519 79 17478631443180194874
7495541 125 17774999146212721145
90127 26 17967535670903314649
960060 61 18041572381512806334
9971528 1 17894631478265052429

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
15.46
2.44
1.1
6.19
0.56
-0.37
-5.7
3.56
-4.6
0.77
0.26
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.136

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$