3331
  -OEChem-04182423563D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.3963    0.7925    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7845    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.1738   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    2.1661   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.7282    0.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.7274    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6391    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.8613    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.3181   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.3051   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -1.3234   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -1.7088    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -2.6967   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.0821    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -3.5760   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    1.3096    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3039   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.7696    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    2.3883    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.2493   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3859   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    1.1348   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.6800   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -1.3337    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -3.0815   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.7668    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -4.6451   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.0156    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    0.9929    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0162    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.9943    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3331

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.78
17 0.78
2 -0.43
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.37
4 -0.57
5 -0.8
6 -0.8
7 0.14
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 8 11 12 13 14 15 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>
00000D0300000001

> <PUBCHEM_MMFF94_ENERGY>
38.3408

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18410863156741256752
12532896 13 18411139177368074846
12592029 89 18335988575284635296
12788726 201 17978793737689433430
13052359 8 18339356495517818323
14251751 93 18342737455250334335
15502722 9 18266743472188160765
15906896 17 18192156116405942154
16752209 62 18196358428293285810
19591789 44 18411417340777333139
204376 136 18411142445812034161
20645476 183 17824001097875737212
20645477 70 18193830437198789925
20711985 344 17979343493503289098
21054139 6 18271795874705660965
21524375 3 18410856563940330569
22224240 67 18271251612081305881
22620623 9 17700984494064521854
22713019 5 17839162353568103583
23419403 2 17551849884947382327
23558518 356 17979345688120995792
23728640 28 18338795744941139274
298252 57 18409728478011062344
458136 41 18341905039122452657
474229 33 18337113466417423499
53917941 68 18195223706782210044
559249 180 18411417333057700190
6138700 20 18050857620187613694
7364860 26 18124033429728340593
81228 2 17762039335235810537
81539 233 18335984164522117893

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.58
3.86
1.03
0.32
3.89
0.1
-7.88
-0.68
0.02
0.6
-0.08
0.42
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.764

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$