46882950
  -OEChem-05042403433D

 51 53  0     1  0  0  0  0  0999 V2000
    6.3208   -2.0343    0.1626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -2.5221   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    2.8450    0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    2.3464   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    1.2791   -1.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.5947   -0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0346    1.5538    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.4955   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -0.1160   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    2.5343    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.2893    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.5041    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -1.0275   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.5851    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -1.4158   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    2.1987   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064   -1.6980   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5777    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -2.4084    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.4892    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    0.4867   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.3917   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.5853    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.1715   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.1944    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.0729   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    2.1532   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.0177    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    2.1722   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.8927   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    0.6300   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.6991   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    2.0365    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    3.2529    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    3.9450   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    3.9261    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -1.8187    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -0.4814    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535    0.0512    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.3751   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338   -0.9534   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -2.3245   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -1.6495    3.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -3.1171   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    1.1221   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -3.2633    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887   -2.9365   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.4786   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.2248    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.8519   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.1126    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 47  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  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
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882950

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
120
54
136
89
118
37
94
110
121
101
60
18
61
83
140
84
41
38
96
49
17
128
143
86
91
103
102
139
87
36
117
137
90
124
127
129
58
9
81
88
135
52
93
114
27
30
119
112
62
99
63
106
39
115
122
8
19
14
82
116
138
10
73
40
105
134
48
131
126
69
66
33
59
15
67
65
92
25
95
142
71
123
97
68
130
78
35
107
104
141
46
132
98
109
20
133
45
55
53
13
2
80
47
72
100
79
21
113
85
50
16
56
70
76
108
11
28
111
22
32
64
12
5
34
57
51
43
42
77
75
24
29
23
125
7
74
31
3
4
6
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.3
12 -0.14
14 -0.15
15 -0.15
16 0.69
17 0.28
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
3 -0.57
39 0.15
4 -0.66
40 0.15
43 0.15
44 0.15
45 0.37
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
6 0.14
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 donor
6 12 14 15 18 19 20 rings
6 21 22 23 24 25 26 rings
6 4 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02CB608600000001

> <PUBCHEM_MMFF94_ENERGY>
78.2691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18126548249635928487
11513181 2 17977380539110665570
12035759 4 18338506453245178029
12166972 35 18040433304382490822
12363563 72 18341058470982742596
12403814 3 12535345662572726635
12422481 6 17631197250352597883
12788726 201 18340496646010455372
13583140 156 15482379842881365952
15209289 33 18337400318424579056
15420108 30 17765443045933131993
16752209 62 17968090893999320260
17349148 13 18187090537445450990
19930381 70 18343300383465168735
20775438 99 17691102147958397367
20832881 197 18410574028787179773
20905425 154 18120649132922384454
21033648 29 11025800903171156455
21781051 124 16950848124076413211
22393880 68 18188470459641632823
22907989 373 17677921047944945205
23559900 14 17896602967090684164
3633792 109 17821440262158721518
463206 1 18268706285017292943
484989 97 17677340557588446763
57527585 103 17534096057851025331
58260988 393 15698009530285849618
6138700 20 18260542286557958070
6669772 16 17973988837273474203

> <PUBCHEM_SHAPE_MULTIPOLES>
515.24
10.49
3.45
1.71
6.88
1.38
0.47
-8.01
-3.45
-2.16
0.82
-0.4
-0.59
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.389

> <PUBCHEM_SHAPE_VOLUME>
290.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$