164607
  -OEChem-05052417573D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.1664   -0.5952    0.7661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    2.1982    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -0.0446    1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.0245   -0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.7444   -1.1524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -1.0476   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.2123   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.8112   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.9741    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.4016   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    1.1041    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.9649   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9428   -0.1282    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.1065   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    0.8241   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.1595   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -2.6004   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.3031   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -2.2291    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -2.9191    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -1.5271    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.2428   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2086   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.5601    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.5234    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.6289    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.2001   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.4938   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    2.7387    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -0.7728    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164607

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.23
11 0.28
12 0.33
13 0.66
2 -0.68
27 0.36
28 0.36
29 0.4
3 -0.65
30 0.5
4 -0.57
5 -0.99
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 13 anion
3 6 8 9 hydrophobe
4 1 6 7 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000282FF00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0065

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18343587326003877342
12162725 195 18336262439526523479
124424 183 16917064430594580610
12500047 106 17989479728149169734
12716758 59 18060414729162473475
12932764 1 17774166849795479086
13296908 3 18343304794692084462
13380535 76 18341615854901069631
14144814 61 18335703892083411540
14178342 30 18262222387649124394
15310529 11 18194127532058971991
15775835 57 18334021600638604933
15852999 172 16917066633459292159
16945 1 18042117682965397767
17041 49 18114172026193319040
18186145 218 17894346700648030886
18511873 20 18335983069242140896
19422 9 18187087294766130794
20279233 1 17275384326330799534
20645477 56 18060133271376051777
20653085 51 18336557061603836113
20711983 171 18410864286423235317
21501502 16 18187930641749129388
21524375 3 18340767027708690885
22094290 62 18335141942715237717
23402539 116 18058996363974301917
23557571 272 17274256282997873632
23598291 2 18187651327104000156
23598294 1 18269006443048148801
3248919 1 18335975475771655542
74978 22 18186801408889532250
8030462 33 18192429894816706036
88987 49 18060138794751558100
9939556 21 18408886260688682884

> <PUBCHEM_SHAPE_MULTIPOLES>
248.79
6.3
2.04
1.2
2.2
0.28
0
1.6
0.95
-1.8
-0.24
0.33
-0.23
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.558

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$