76477
  -OEChem-05181321013D

 44 44  0     0  0  0  0  0  0999 V2000
   -3.3768    0.0324    0.0253 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409   -1.5172    0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.4892   -1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    1.0874    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.6013    0.5600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -0.4847   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.9267    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.9573   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -0.7466    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.1356   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.6853   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.2340   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.3344    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.0578   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -2.6020   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.5329   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202    2.4687    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.1526   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.3441    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.9794    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    1.2557   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.6572    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420   -1.0113    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225   -1.4364   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.5567   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    2.1873   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    1.3587    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.7620   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -1.5573    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    0.8035   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.8837   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    0.3182    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.3594    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.6113   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    1.0663   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -3.5022    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -2.4354   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.7784   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4465    0.8482   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    1.2614    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -0.4557   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    2.9860    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    2.9026    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.6333    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76477

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
61
2
29
54
69
17
87
53
88
76
19
57
43
86
67
7
55
52
78
46
35
24
58
45
38
72
34
16
71
89
70
11
13
41
14
44
74
39
18
25
63
33
75
48
12
23
62
15
68
79
60
36
27
40
3
37
21
81
65
84
56
59
92
28
80
50
51
90
20
82
49
22
73
8
10
64
31
4
9
42
47
30
91
5
32
83
6
85
26
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.97
12 0.27
14 -0.08
15 0.28
16 0.28
17 0.28
2 -0.58
29 0.36
3 -0.58
4 -0.58
5 -0.9
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 cation
1 5 donor
6 6 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
00012ABD00000001

> <PUBCHEM_MMFF94_ENERGY>
11.5059

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17967811648332033127
10366900 7 17775278361883835139
10680689 15 16917350342024633495
10912923 1 18334013895862531770
11315181 36 18411138047564770793
12091667 2 17022621970751244358
12107183 9 17760928442145095722
12236239 1 18260828206656800718
12507557 5 18335421296125849277
12596602 18 18337107968785548456
13167823 11 18334293188880252978
13533116 47 18200303309043109227
1420 363 13326852253279438052
15788980 27 17240484706210101342
17834072 33 18261674861038884694
17844677 252 16487256573547886536
19489759 90 17917990555673468313
23402539 116 17676202489711524366
23557571 272 17489317351556152969
23559900 14 18270671078120480313
300161 21 18113893870909745410
4214541 1 18334575762925174471
5104073 3 18187364354890962888
542803 24 18272934916901224904
59755656 520 16515682252050945755
90127 26 16773799203440259450

> <PUBCHEM_SHAPE_MULTIPOLES>
345.48
15.6
1.86
1.1
9.84
0.18
-0.05
-1.26
1.45
-2.23
-0.34
-0.43
-0.31
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.897

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$