9565
  -OEChem-04252423283D

 36 37  0     0  0  0  0  0  0999 V2000
    3.2271   -1.0934   -0.3868 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -0.7041   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.2887    0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -1.4835   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    1.0401   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -1.8810    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.9088    1.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.9802   -0.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.5927   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.3546    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    1.1779   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.5718    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.0032    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    2.7014    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.5248   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.9952    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    3.2865    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    0.2489    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.6344    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.6729   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693    1.2838   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -1.9421    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.9186    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.6045   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    0.9745    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.5878    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    3.2943    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.9803   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    0.7685    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066   -0.7077    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    4.3350    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.1000    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.9989   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    1.8285   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305    1.8967   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741    0.3425   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9565

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
73
38
17
35
18
60
16
83
12
84
36
76
96
49
79
45
39
66
55
71
27
91
108
80
85
70
33
69
13
10
3
8
87
53
58
81
37
11
29
51
42
32
44
67
68
23
9
102
98
48
52
101
26
28
105
6
88
2
20
63
50
34
31
30
92
7
106
4
94
54
24
64
56
14
89
40
65
19
22
59
86
99
43
97
75
95
72
47
82
93
41
100
46
21
78
15
107
74
57
5
103
61
90
77
25
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 -0.15
11 -0.15
12 0.82
13 0.28
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.28
19 0.16
2 -0.36
20 0.16
21 0.28
22 0.42
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.56
6 -0.76
7 -0.62
8 -0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
6 7 8 12 16 19 20 rings
6 9 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000255D00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5251

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17894639149593562243
11089746 13 18334287644293517895
11595378 159 13912598317598576551
11640471 11 17843975972882996986
11961588 58 15122937538936206152
12596602 18 13551774919574624309
12633257 1 16153979278852064529
12778500 126 12180114325395985533
13583140 156 18187657894557947595
15238133 3 17821450188102539460
15295992 7 18113907103735782906
15420108 30 18056459876875812154
15848702 68 18411420618000904020
17980427 23 17773290492290111666
18335252 114 18266731399340884909
20621476 13 18338237197108156641
20715895 44 18342453717015795273
21033648 29 17603307055540252481
21304303 282 16768984601431695604
21475661 188 18113615720480555361
22224240 67 8574131814497455974
22289505 5 18261675865697248286
23227448 37 18338516447602472783
23558518 356 18119528996814998658
23559900 14 17775575251471992110
25222932 49 11170502135598715281
3014063 31 18335981965705181845
3060560 45 18271530801534580310
474 4 18263646323693922891
49207404 50 17826249654672609683
495365 180 18201721807553913920
7832392 63 18340487880245630150
9981440 41 17693653028225116432

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
10.88
3.06
1.28
20.89
1.85
0.06
4.88
1.31
-3.12
0.24
-0.02
-0.05
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.002

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$