47047597
  -OEChem-04262409093D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.5508   -1.9478    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    0.0835   -1.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.0678   -0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285    0.5607    0.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.0065   -0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    0.4623    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    1.7112    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -0.8155    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -0.6475   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915   -0.9422   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    2.1312   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.1567   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.2780    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.3421   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -0.0553    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    0.5215    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361    0.6535    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    1.6033    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    2.5235    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.0430   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.9600   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -2.0087   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    2.2751   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761    3.0728   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    1.3754   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -1.3905   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -2.2418    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657   -0.5676    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -0.2490    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    0.8240    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266    1.0574   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47047597

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.24
12 0.57
13 0.18
14 -0.14
15 -0.15
16 -0.15
17 -0.11
2 -0.08
22 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.49
6 0.05
7 0.18
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 3 acceptor
1 5 donor
5 1 4 6 8 9 rings
5 2 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CDE3AD00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4062

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18341610400071057613
10680689 15 17917713525940722247
10912923 1 17313107475020890158
11089746 13 17632286844679237228
11315181 36 17749391502573043675
12107183 9 17682104483429865568
12236239 1 17821730537855645892
12403259 415 17989490727222674770
12507557 5 18411420618212199233
12507560 40 18201723933378291134
12596602 18 17967812760502073688
13073987 5 18334012774343570955
13675066 3 18202004343408593782
14123238 8 18260550047547816794
14123255 352 18343016670805234793
14573314 32 17989212525369778908
15042514 8 18195533821102555811
15375358 24 18130788932048274982
15788980 27 15719387339317388206
17834072 33 17676770980283488190
17844677 252 18342465863088427816
1813 80 16732706021768063862
19489759 90 18408321094859294923
20432913 95 15647050465067967818
20645477 56 18273500074352071075
20645477 70 14779533596478180898
21033648 29 17632286878611721392
21065198 48 18113331994735227634
23402539 116 18113896057042772613
23557571 272 18271540744140536959
23559900 14 18270692956857998622
268830 7 17240766220068507948
2916195 48 18272083920275614872
300161 21 18260824878083357644
341906 21 18410855438922571648
34797466 226 17916599759696331580
3545911 37 17988649605307256630
4214541 1 18409732863257034589
449060 50 17704075114029043590
5104073 3 18339368452765098763
542803 24 17894635859384537694
573450 72 18040992951395278243
90127 26 18338808891830426176

> <PUBCHEM_SHAPE_MULTIPOLES>
341.72
14.12
1.72
1.04
5.89
0.29
0.07
3.37
1.63
-3.12
-0.13
1.12
0.1
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.507

> <PUBCHEM_SHAPE_VOLUME>
203.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$