87196091
  -OEChem-10101914583D

 41 40  0     0  0  0  0  0  0999 V2000
   -0.0041    0.5371   -0.4196 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.8616    0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.0805   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    0.8637    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    0.6040   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.9078    0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.6083   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.6141   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    3.1169   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -3.1612   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    0.8552    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.8612    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    1.3644    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -3.5053   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -4.3038    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067    0.6786    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.3528    1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    0.6408   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.3583   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.3567   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.6558   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906    3.4285   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    3.4302   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.3040    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707    1.5190    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.6118    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.3163   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -0.0455    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014    0.6398    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    1.5009    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    2.3251    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    1.5843   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.2774   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.0965    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -4.5920   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -3.1081   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -3.1104   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -4.9150    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -3.9174    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -4.9166    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    1.6384    0.0501 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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 41  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87196091

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.97
10 0.33
11 0.33
12 0.33
13 0.06
14 0.06
15 0.06
16 0.06
17 0.06
18 0.06
2 -0.23
3 -0.23
4 -0.23
5 -0.51
6 -0.51
7 -0.51
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
053281BB00000001

> <PUBCHEM_MMFF94_ENERGY>
32.7613

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18264779752879103355
10756046 70 17823424974909498820
10906281 52 17750249027781942909
11322862 65 18412824716083074750
11578080 2 17905057949526599109
12788726 201 17762902460348287886
13083527 12 17973988575607906491
14178342 30 18266481879000146641
14787075 74 17773866683416729345
14863182 85 18336282171197196695
14943834 7 17612602532245780508
15309172 13 18409721846676690680
15502708 68 18340205176591547235
15775530 1 17612584527758810477
18915476 22 18120075196790734445
20600515 1 16534201540644762146
21054139 6 18270671082969303247
21524375 3 18202563964519656968
22224240 67 18413106178174773057
22956985 138 17899693462159134122
23419403 2 17695395504546494510
23558518 356 17980470484104854477
23598291 2 17825955011563364084
3250762 1 17540808400086462037
633830 44 17847061060302511537
6992083 37 18189612924504307428
7364860 26 18056486041130790047
81228 2 18048856783438335122

> <PUBCHEM_SHAPE_MULTIPOLES>
356.09
7.06
4.37
1.73
0.1
7.01
-0.02
-5.32
3.44
0
-0.97
-0.06
-0.77
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.402

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$