67554596
  -OEChem-04262408153D

 50 52  0     1  0  0  0  0  0999 V2000
    2.0580   -0.4977   -2.8550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -3.6621    0.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    1.5936    1.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -0.9926   -1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -2.0032    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    3.0400    0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    0.6348    1.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.7608   -0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.6241   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0502    2.5243    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.2938   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    1.1960    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.6433   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.9035    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    2.3562    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.5655   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.9485   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    2.9358    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -2.9358    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.0620    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.7964    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -3.2779    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -0.2063    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.5193   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -1.5001    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -0.0649   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9181   -2.0661   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.3630   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    3.6446   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    2.7543    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    3.2865    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600    0.9976    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    1.8370   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.9287    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    3.6268   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    3.8773    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.8263    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -2.7563    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.8795   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -3.9606    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.8344    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -1.3765    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -3.0801    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -3.4631    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.2552   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -4.0928   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    0.4287    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -2.0339    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.4733   -2.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534   -1.8166   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 47  1  0  0  0  0
  8 21  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67554596

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
9
162
154
74
140
143
46
128
139
147
101
17
42
27
125
146
55
129
20
79
150
115
85
28
95
12
73
164
105
159
118
148
13
54
72
127
8
92
149
104
112
111
41
29
170
81
120
156
65
152
57
93
97
35
167
80
40
6
96
119
56
75
135
94
141
49
59
145
90
23
126
116
169
30
109
64
26
91
160
132
24
34
60
62
130
114
98
86
163
25
18
78
38
4
108
70
11
121
47
7
61
88
89
165
76
123
151
110
58
37
134
136
100
71
103
15
142
16
117
14
107
99
122
82
138
66
144
63
102
67
22
161
131
45
113
106
43
166
53
44
5
83
3
33
48
155
31
36
39
137
32
77
153
68
157
21
87
51
124
52
84
133
2
158
1
50
168
19
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.14
11 0.01
12 -0.29
13 -0.29
14 0.3
15 0.57
16 0.14
17 0.62
18 0.48
2 -0.18
21 0.01
22 0.3
23 -0.15
24 0.23
25 -0.15
26 -0.15
27 0.18
28 -0.15
3 -0.57
32 0.15
33 0.15
35 0.37
4 -0.57
47 0.27
48 0.15
49 0.15
5 -0.66
50 0.15
6 -0.73
7 0.03
8 -0.57
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
3 14 19 20 hydrophobe
3 7 8 21 cation
5 7 8 21 23 24 rings
6 23 24 25 26 27 28 rings
6 9 10 11 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0406CD240000000A

> <PUBCHEM_MMFF94_ENERGY>
52.6581

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18195810674482692926
10928967 22 18269853050085885599
11374522 301 17538589968291373627
11720765 8 12757974747675442256
11796584 16 18269560446485011588
11991303 11 17181934879162055788
12156800 1 14061171930440189850
13383661 66 17253445998978156315
14480069 147 18041574580657524371
14848178 5 18410567375202232764
15001296 14 18408035221646182027
15003188 105 18263075664306360482
17138139 8 18335435547391567038
17909252 39 18413392059339764234
20626108 58 18342734083537859920
20775530 9 18187649042144494843
208703 8 18342175552947790878
21315759 227 18336539516825968861
21315764 119 17968085422822714383
21703447 108 18199736085386563713
22393880 68 18335983086284951045
23559900 14 18336253618365486381
25222932 49 18054784254865986855
312425 83 17240202131922568205
339767 52 18268981012409652094
4017518 198 16246577532566395410
4280585 95 18117824513494576938
439807 62 18334579083763342127
44062 13 18409730621775022029
444735 86 18049989284868654535
445580 102 18411142450328748911
46194498 28 15576438754495501340
463206 1 18263089829176762801
5081480 168 12109170475843139224
508706 21 17095241423831891639
5309563 4 18198346345970114117
66674814 147 17603872165572366146
6669772 16 17840016678645961048
7808743 9 8502356833101425101

> <PUBCHEM_SHAPE_MULTIPOLES>
548.3
12.37
4.42
1.86
11.27
1.01
-0.54
9.76
-2.48
-0.39
1.56
-1.02
0.31
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.511

> <PUBCHEM_SHAPE_VOLUME>
312.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$