138506238
  -OEChem-06202408573D

 45 47  0     0  0  0  0  0  0999 V2000
    4.7143    2.5761    2.5216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -3.3674   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.3088    1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.1212   -0.7042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -0.3163   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.3505    0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.0889   -0.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -0.0305   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -1.0569   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.2850   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -1.6391    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.4130   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -2.2262   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.8942    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.5607    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.3447   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.7818    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173    0.1561   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    3.5492   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -1.9552   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    2.5372    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    3.6556    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855   -0.3197    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    0.8731   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591   -0.0787    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962    1.1142   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6644    0.6382   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -2.9212   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    0.0064   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -0.2427   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.1362    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.0440   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.0105    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.2569   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    0.2905   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    4.4036   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -0.9720    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    4.5911    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903   -0.8814    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.2495   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584   -0.4488    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3677    1.6724   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7339    0.8259   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -2.7205   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -3.9178   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 28  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138506238

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
33
152
104
123
18
125
99
136
143
72
48
148
132
142
98
74
75
76
87
100
107
90
41
68
130
52
144
126
146
94
85
54
45
19
96
127
121
103
46
27
63
117
118
89
91
112
40
57
17
56
102
95
113
119
124
141
61
108
78
49
106
133
81
34
147
65
131
109
64
62
110
111
115
138
10
134
137
140
9
23
30
120
135
105
22
88
139
82
13
151
128
97
21
150
15
20
77
38
69
6
39
3
36
37
101
60
66
80
114
51
4
26
29
122
31
53
50
14
43
83
93
145
59
55
79
11
7
12
32
25
86
2
116
129
73
149
24
70
58
5
35
8
16
71
67
42
44
28
47
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 0.17
11 -0.15
12 0.16
13 0.62
14 0.4
15 -0.15
16 -0.15
17 0.54
18 0.12
19 -0.15
2 -0.57
20 -0.14
21 0.49
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.3
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.62
6 -0.62
7 -0.55
8 0.44
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 18 23 24 25 26 27 rings
6 5 9 11 12 14 15 rings
6 6 10 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08416FFE00000001

> <PUBCHEM_MMFF94_ENERGY>
96.5142

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17167864184163094051
10675989 125 17916589897972282273
11135609 127 18059846260614076025
12107698 1 18270961237473532061
12166972 35 17988642935201921314
12616971 3 18131628976707948847
13533116 47 18411985745339129509
13878862 14 18336816554880124949
14170010 4 18412824668986010330
14461889 52 18189620617455620235
14556957 393 17489310746825010369
15419008 47 18040714710434301948
17844677 252 18339086995511133901
18365409 1 16701725142978300102
20157964 124 18341895212226755773
20715895 44 18339357577675861296
21033648 29 17968099767317208531
21304303 282 17127026273761307998
2132832 1 18059581221991768208
21403212 168 17917138503804877512
21475661 188 18189332536080716364
21859007 373 17749936770626292381
22224240 67 9222645784140733638
23516275 137 12613604429077635152
23559900 14 18334581243461868634
249057 25 17703517606120764841
249057 3 18341896272883952262
397830 11 18189062044189775099
44317340 157 18412549838397559651
44555599 121 18200888266846825313
4918590 3 17774429608138326383
495365 180 18411422842915483790
5104073 3 17458346296168374233
57359948 33 14836133104637744777
6086070 43 18270414874731442966
6371380 46 18040719142840823787
9658208 31 17603878831182417435

> <PUBCHEM_SHAPE_MULTIPOLES>
546.43
17.57
3.84
1.56
34.74
1.71
-0.5
2.58
-0.31
-9.51
-0.45
-0.65
0.77
2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.234

> <PUBCHEM_SHAPE_VOLUME>
300.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
