60059992
  -OEChem-04162409373D

 45 47  0     0  0  0  0  0  0999 V2000
   -3.2722   -0.0969   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.0957    0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    2.0510   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -1.1169   -0.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.0089    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    0.2248   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    0.3245    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    0.9348    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.2416    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.6472   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5738   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -2.1161   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -0.3921   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.7859   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.9838   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -0.1708    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    0.1254    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760    1.4377    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959   -0.9120    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    0.0700    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    1.7128    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6470   -0.6370   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1128    0.6754   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.2051    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.5179    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.1763    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    2.0034    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -2.2095   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.1898   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    1.5060   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.6115   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -3.1345   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -2.5336   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    0.5515    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.1689    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    2.2547    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447   -1.9382    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.2836   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3280    0.9038    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5897    2.7347    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365   -1.4445   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1648    0.8895   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -1.1132    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -2.0519    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690   -1.4419    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60059992

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
88
74
76
10
5
92
73
56
77
58
63
19
18
51
84
57
32
35
46
4
43
38
80
65
75
70
16
2
69
90
33
95
45
11
7
48
79
42
87
72
55
36
40
6
53
71
15
34
37
59
41
52
64
61
62
30
12
21
91
14
3
26
60
23
49
68
47
89
54
28
81
82
66
85
29
94
9
13
83
44
93
78
27
20
50
31
8
22
17
39
86
67
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.06
11 -0.11
12 -0.18
13 0.08
14 -0.15
15 0.66
16 0.42
17 -0.14
18 -0.15
19 -0.15
2 -0.43
20 0.28
21 -0.15
22 -0.15
23 -0.15
27 0.15
28 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
4 0.33
40 0.15
41 0.15
42 0.15
5 -0.18
6 -0.2
7 0.18
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 cation
5 4 5 6 8 9 rings
6 17 18 19 21 22 23 rings
6 4 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0394715800000001

> <PUBCHEM_MMFF94_ENERGY>
49.7268

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333452037152498553
10050765 1 18122627141287033261
10299344 5 18260829301931301658
106641 1 17967537904644575923
10670039 82 16271933675536583107
11315181 36 8430316849310047655
12166972 35 11455889161157994051
12236239 1 18260550060949482084
13533116 47 11239731742785559708
13685833 64 8430598306305035621
14150023 24 18410006620041143763
14251764 18 18409445886300721187
14251764 46 18412262839760356546
15183329 4 15123795063342342181
15301273 46 14779542370779835610
15461852 350 18060418054274152575
15840311 113 17894916269405012644
15849732 13 18412266155311839117
18006028 8 10809341148285463695
18681886 176 18130782400267992833
19611394 137 18116447023536736347
20281389 69 18335417989280658124
20554085 129 17275095120993925914
21095086 128 17458343048165568530
21150785 3 12391511984176198218
21315763 28 18335421287367090036
21792934 111 18341603824977781536
21792961 116 18040987402355606156
22224240 67 16587742061959383507
232437 2 18186239541742857355
23559900 14 11599712983284813230
246663 6 14201398275017162896
249057 3 15482665810098702808
3009799 131 15913610575533402874
335352 9 18343021120834471900
33684 2 18411418410630170385
34797466 226 13912326777266712866
4073 2 18334020484812460027
4339292 15 16486679386521970399
4340502 62 16515404066792226426
437795 83 18338223857694331037
54039377 194 8718537325435931305
5758199 1 18259987084967885259
59755656 520 18334852857494711839

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
27.23
1.66
0.81
12.12
0.17
-0.03
-6.35
-3.87
-0.13
0.18
0.58
0.01
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.366

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$