88735
  -OEChem-04262407053D

 47 47  0     1  0  0  0  0  0999 V2000
   -2.7234   -0.8806    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.2801   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.6661   -2.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    2.7555    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.9061   -2.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.0699    3.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -2.5915   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.1226    1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -1.2944    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    1.6018   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    2.2986   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    0.9803   -1.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2091    1.3929    0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1076   -0.5258   -1.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4465    0.5042    1.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3469   -1.3159   -0.3832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8372    0.7941    2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.9788    0.1696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2517   -2.0237    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.5554    0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3673   -0.5263   -0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9635    0.8956   -0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4803    0.9369   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    1.2948   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    1.3326    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.7673   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.6717    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -2.3659   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    1.8244    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.6062    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -2.5872    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0054   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -1.6242    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -3.0646    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -1.0172   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    1.3931   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    3.0689    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -0.3748   -3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.4489    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    0.4420    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.4695   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -2.0678   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.9837    3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.4252    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.8083    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.8376   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    2.7284   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 11 23  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88735

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
44
11
38
62
25
49
93
15
83
40
65
37
68
17
46
82
2
74
70
36
6
84
26
73
66
64
1
45
71
56
63
85
10
16
55
13
81
59
29
35
51
87
12
75
41
30
92
69
8
88
47
89
67
23
60
42
7
34
53
52
86
18
21
57
80
3
76
79
78
91
72
27
14
61
54
20
33
43
90
31
58
22
48
28
77
4
50
19
9
24
32
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.68
36 0.4
37 0.4
38 0.4
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00015A9F00000005

> <PUBCHEM_MMFF94_ENERGY>
61.902

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411973663585797332
107951 10 15050634629293410953
11370993 144 16515676698557660506
11552529 35 15719961374760729776
11640471 11 17915740877658283235
12596599 1 17203890760193862024
12788726 201 16128091136332430675
13583140 156 17022900194400717568
13994607 96 18411705408686981965
14178342 30 14201394975928586994
15183329 4 18343030987023067694
15295992 7 17243860052462877771
15342168 16 18129114329095672537
15475509 8 14835826376049982925
16994733 274 17242426397323307429
17780758 139 11746924383240293996
18186145 218 18410303497313422742
18981168 100 18190480293308035799
21033648 29 15358523143193182167
21095088 737 18200021979620338192
212916 134 15647896986379925333
21475661 188 17321265602571537909
21713013 43 13542460968843164428
21864079 5 18410017598229934980
22393880 68 14692578693583377532
22620623 9 15051735261506607891
23402539 116 17346610677352681520
235170 7 14620789414547140832
27216 239 17821449058357153599
312425 83 16343163363068097188
469060 322 18044104663991813563
474 4 18263915558019504415
4921388 177 15267341833950381255
5262128 65 16199856362739504369
56616090 13 17826503371919537245
633830 44 18059029293304372382
6786 2 14258863082165005667
90127 26 17894633639155704802
9981440 41 17894900832896651731

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
10.05
2.45
2.3
13.93
0.06
-0.87
-6.31
2.49
0.38
0.43
-3.35
-0.46
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.239

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$