54716343
  -OEChem-04252400163D

 30 31  0     1  0  0  0  0  0999 V2000
   -4.4833    1.0418   -0.6385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -0.6739   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    2.6652    0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    1.0932    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.4433   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.8107   -1.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -1.5958    0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.0104   -0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    1.2751    0.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8183    0.9140    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7260    0.4663   -0.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285   -0.5555    0.0675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9534   -1.0663   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.7500   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -1.1856    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.1697   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -1.6894    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -0.9865    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.0103    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.5110   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    1.0399   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.1838    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9485   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.5421   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    2.9116   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.5689    2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.7112    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -2.6178    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -2.7437   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -2.4194    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
20
113
32
48
63
98
37
39
69
71
21
88
81
92
75
89
15
72
101
114
18
66
115
27
47
86
83
103
25
30
61
70
80
59
82
87
14
33
74
43
116
94
62
44
7
50
54
77
26
100
99
91
40
16
2
13
5
56
10
11
67
28
107
97
112
24
53
29
104
52
46
4
109
17
57
111
73
106
35
9
85
8
110
42
108
76
45
49
102
23
22
38
96
90
93
84
79
68
6
3
36
95
51
41
60
58
19
78
105
34
65
12
31
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.14
10 0.28
11 0.58
12 0.28
13 0.28
14 0.62
15 -0.04
16 0.15
17 -0.15
18 0.08
2 -0.56
25 0.4
26 0.4
27 0.15
28 0.15
29 0.4
3 -0.68
30 0.45
4 -0.68
5 -0.68
6 -0.57
7 -0.53
8 -0.47
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 2 9 10 11 12 rings
6 8 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342E7B700000001

> <PUBCHEM_MMFF94_ENERGY>
48.1633

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337104674308547801
10922523 26 18410571794786799542
1100329 8 16681752161380767889
11132069 177 18261106379288924857
11578080 2 15624221210450695417
12032990 46 18411424981624386094
12236239 1 15864070944792463068
12251169 10 18268710695789612065
12507560 40 18412825819340712081
13134695 92 17632287969523410408
13296908 3 18411419514094062422
13544592 145 18337108969106759543
13571099 22 18272369763054671720
13583140 156 16987703770459670435
13675066 3 18410575119429122779
14115302 16 18114192899285770596
14252887 29 18341612642128298050
14386348 63 18411700972101939510
14866123 147 17477495200702276962
15219456 202 18413105091020324825
15653759 3 18335138704288453305
16752209 62 17385434441108059899
16945 1 18269835491842510140
17804303 29 18333455335028135063
18186145 218 18337104579866499717
19049666 15 18339072684094612536
19422 9 14707202206147428073
200 152 17632570527147877407
20279233 1 18411131459021576555
20510252 161 18335702775803605417
20645477 70 17988636363838564126
20715346 28 18412819201117940244
20871999 31 18188220797081416988
22943178 12 18410289233299335955
23175994 123 18200881668969429988
23402539 116 18191290767043997127
23526113 38 18270663299591867680
23557571 272 18260830452972130401
23559900 14 18335140865295404326
2748010 2 18340476795024560572
31174 14 18269557302500008713
3286 77 18272939344754102635
474 4 15911334693632374368
495365 180 18059558175065239106
5104073 3 18409166619026716401
6049 1 18410292501801369660
69090 78 18342730849796491447
7364860 26 18119258495674421108
77492 1 15698277828217915125
8809292 202 18335705996459105071
9709674 26 18336547239066825867

> <PUBCHEM_SHAPE_MULTIPOLES>
332.1
7.94
2.18
1.08
1.14
0.1
-0.1
-1.89
0.23
-0.43
-0.07
-0.4
0.04
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.687

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$