60404898
  -OEChem-05052422293D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.9322    1.5639   -0.4049 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.9281    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -1.1361   -0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    2.4232   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.0088   -0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    3.3535   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    2.3590   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    2.7236    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.2408   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -0.0840    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -0.7633   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    2.0507    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.2248    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912   -0.7293    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -2.1368    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.8016   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -1.1655   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.5560    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -1.4966   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.0889    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150   -2.7855    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.1391    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -1.9092   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -2.1967   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    4.1443   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    3.8410    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.9106   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.9198   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    3.4953    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    1.9942    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256   -0.1918    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -2.6903    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    1.3538    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -2.3046   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869   -2.6074    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -3.8427    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    0.1285    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -2.8969    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -2.0337   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -1.3762   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.9434   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -3.1460   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -2.3260   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  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
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60404898

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
54
32
20
17
31
33
26
44
25
38
19
28
23
7
39
57
56
9
45
21
35
5
41
18
14
37
16
34
29
53
24
40
43
55
47
48
8
58
52
15
3
30
36
46
50
27
10
22
49
2
12
6
11
42
51
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.04
11 0.23
12 0.66
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.14
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
7 0.18
8 0.06
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 9 10 11 rings
6 10 11 14 15 20 21 rings
6 13 16 17 18 19 22 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>
2

> <PUBCHEM_CONFORMER_ID>
0399B4A200000001

> <PUBCHEM_MMFF94_ENERGY>
61.6897

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17846225441358031446
107951 10 17836358251252043541
11828532 37 17679027247449614603
12633257 1 18411991277731780091
13135754 10 17416150303046401272
13402501 40 18341891861999511463
13533116 47 18051976115718212675
14341114 176 18411984688735158683
14363568 33 18197220471358945416
14420673 8 18408609145694946459
14790565 3 17329989608736139952
14866123 147 18267306435527917161
15352361 1 18409728482448278635
16110190 28 18341614866441322137
1813 80 17458340892487748293
1979834 28 17917441950916545303
20261772 1 18059568126852727646
20403669 9 18408320008253733051
20600515 1 18262247625050730421
20775530 9 18335133232858976891
21033648 29 17774422928483006058
221490 88 18343015554889256544
23379529 103 18409452504977147706
23557571 272 18410297964815056527
23559900 14 18337104579555172589
329604 57 18408047308053288340
3421961 26 18267303312453755065
437815 12 18343016692818213065
508706 21 18335971000784862103
5104073 3 18129089040713135210
54583773 228 18336554838235668174
57091435 65 18121223344122021437
57307002 85 18269010708336503886
6823239 73 18410008862029104472

> <PUBCHEM_SHAPE_MULTIPOLES>
475.17
12.14
3.61
1.18
3.95
1.43
-0.1
-9.08
2.15
-2.07
-0.27
0.37
-0.03
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.186

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$