53383232
  -OEChem-04232416023D

 52 56  0     1  0  0  0  0  0999 V2000
    0.2298    2.5496   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.7272   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -2.9348   -0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.8940   -1.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -1.8479   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.5934   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -2.9693   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -1.8440   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.6279   -0.7700 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0596   -1.1236    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -2.5054    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    1.3186    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.4762   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.4137    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -3.2388    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.1594    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -2.5469    2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    1.1186    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    2.1509   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    1.5133   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    1.7507    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    2.7832    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    2.5831    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    1.0864   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    1.8126    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.0365   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    1.4159    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.4332   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.2931    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.4741   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -1.0258   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.4377   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -3.7347   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -3.3267   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.5472   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236    0.6634    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -4.3169    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.6481    2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.0986    2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    0.4909    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    2.3163   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.0042   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.2335   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.6042   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    1.5974    3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    3.4316   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    3.0758    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    2.6915    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.6122   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    1.9811    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.3083   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -0.0165    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383232

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 -0.15
11 0.23
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 0.44
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.1
31 0.1
32 0.1
33 0.1
34 0.1
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.01
50 0.15
51 0.15
52 0.15
6 -0.2
7 -0.2
8 0.1
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 donor
3 2 3 8 cation
5 2 3 8 10 11 rings
6 10 11 14 15 16 17 rings
6 12 18 19 21 22 23 rings
6 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E904000000001

> <PUBCHEM_MMFF94_ENERGY>
68.6474

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18190198909074420931
11115154 58 17912905469816512455
11578080 2 16557374663064825457
12035759 4 18261662770532087743
12107698 1 17772736398401181240
12422481 6 17751625577779567560
12633257 1 18337379497082686720
12788726 201 18053110797793874148
133893 2 17603853477779140555
14028597 1 18337109085667306891
140371 6 17759523669949023884
14251751 93 18341905086229916825
14464042 87 18336816602098566279
14955137 171 18042703731622572336
15324884 4 16895090441141507610
15420108 30 18196375810464074869
20600515 1 17326852637293804776
20691752 17 17749389235479489446
20775438 99 15965932270302318511
23419403 2 15267348452584784979
23558518 356 18120664779346241020
23559900 14 17757264152632963404
25147074 1 18264471932568029619
469060 322 17748823038308934829
81228 2 17979933914273504237

> <PUBCHEM_SHAPE_MULTIPOLES>
575.99
9.22
3.93
2.17
5.51
1.65
-0.37
-3.97
0.45
-3.71
-0.59
-0.25
0.29
-3.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.2

> <PUBCHEM_SHAPE_VOLUME>
308.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$