60651621
  -OEChem-04232416373D

 31 33  0     0  0  0  0  0  0999 V2000
    2.5544    0.8890   -1.2770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.4194    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857   -1.1760   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636    0.7145    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -1.0404    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.5040   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.5586    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -0.3564   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.5985   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    0.2994    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    1.0995   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -1.0404    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.6037   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -0.4523    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.2557    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.7790   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.0552    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    1.1336    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -0.9011   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.0712    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.6141   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -1.5790   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514    1.9243   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986   -1.8649    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    1.0505   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -0.8247    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.0978    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -1.5575   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    1.8893    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.7552   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -1.2519   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60651621

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 0.63
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.57
6 0.04
7 0.23
8 0.2
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 20 anion
5 1 5 6 7 8 rings
6 10 15 16 17 18 19 rings
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
039D786500000001

> <PUBCHEM_MMFF94_ENERGY>
56.3269

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16916775315245739858
10354089 29 18260550026695277676
10688039 33 16877940521371241956
10968037 39 18344147003777469599
11315181 36 18413390956213280417
11646440 116 16415202294871296306
12107183 9 17617376182589834306
12166972 35 18333450958515158500
12236239 1 18408040710487753295
12390115 104 16773250474593073313
12516196 113 15502376729343148462
12596602 18 18114183059515773466
12616971 3 18260547856945645903
12730499 353 15267348418383055892
12916748 109 16774080657321753104
13073987 5 16988572247022173539
13167372 99 18187365385203526693
13533116 47 18186798050689584314
13668630 136 17167582678473077579
13685833 64 16298387950527383608
13914758 101 17385716955561899389
14170010 4 17313104176881815028
1420 363 16128658556587190407
14251764 18 18333731330043268476
14251764 46 16298103189800471140
14848160 23 16298390166588155169
14933364 13 13542467566108266099
15183329 4 8430317939535427843
17844677 252 13840268078593892214
19377110 9 18342185431693513217
19489759 90 18131633378753787259
200 152 18040431088021038565
20281389 69 18410291406679823512
21033648 29 16588290731294485732
21065198 48 18337391539484656176
221357 26 13183022900031313866
2215653 11 14923941245323685395
22224240 67 17968092054215419058
2297311 6 16988571203498153497
23198884 109 12895074020404806935
23402539 116 18341889714710932151
23536379 177 17894910715769282745
23557571 272 17131846343057543176
23559900 14 17917423272383142153
26918003 58 17095248024647726673
300161 21 18410571786149359718
34797466 226 17060345158270614124
3545911 37 16200433572163566172
4073 2 17023474152334330274
4325135 7 18343022189811758652
5104073 3 18041562550379944034
542803 24 18411982459799839862
59755656 520 17821725070252229723
67856867 119 18337954618039780661

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
18.58
1.21
1
5.48
0.05
0.02
-0.13
-2.27
-0.33
-0.02
-0.24
0.07
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.024

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$