93128
  -OEChem-10091912333D

 46 46  0     1  0  0  0  0  0999 V2000
    7.3360   -1.6674    0.9637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -0.0196   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.7321   -0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    1.9859   -0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.3432    0.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9205    0.3791    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -1.1129   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1091   -0.5614    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    0.6598   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    0.1673    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -0.2601   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671   -0.7576    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.7694   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.0948   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.1842   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.9831    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -1.1872   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.4108    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    2.4525    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.7595   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406   -0.9605    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -1.0991    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    1.1614   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.8930    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -1.9158   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.6189   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.3190    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -1.0945   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.1754    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    1.4153   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1738    0.6933    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428    0.9307    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.8904   -3.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.2221   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.5116   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4417   -0.1865    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3498   -1.5141    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8232   -1.2711    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.7933    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.6237   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.8404   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    1.0318    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.9269   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    2.6453    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    2.9365    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797   -2.8285   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93128

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
70
113
146
125
114
14
53
56
88
33
117
35
168
186
36
82
106
64
29
149
112
138
32
123
144
17
108
121
180
124
71
128
62
158
104
173
159
119
92
24
61
58
55
105
68
18
67
79
139
8
181
163
169
110
156
172
171
87
129
141
93
107
52
66
96
135
15
31
182
43
126
133
46
184
120
185
98
81
54
9
44
161
75
154
151
167
174
116
143
177
91
34
160
78
12
3
97
25
164
103
131
77
157
7
84
176
109
122
45
150
145
69
137
30
20
50
26
148
48
42
152
21
134
155
102
47
179
147
118
83
5
76
49
27
63
136
60
72
127
38
178
183
165
153
19
57
74
22
89
175
28
100
130
80
2
170
86
94
166
140
40
16
11
37
101
85
187
73
132
65
59
90
162
51
99
23
6
10
39
13
95
115
111
41
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
13 0.66
14 0.34
15 0.08
16 -0.14
17 -0.15
18 -0.15
19 0.14
2 -0.43
20 -0.15
21 0.18
3 -0.36
4 -0.57
41 0.15
42 0.15
46 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
5 5 6 7 8 10 hydrophobe
6 15 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00016BC800000001

> <PUBCHEM_MMFF94_ENERGY>
39.2947

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17775290482318233825
11524674 6 17967820470617625987
12166972 35 16732707151043594172
12236239 1 18060138765124435351
12616971 3 18202842175305515740
13533116 47 18410294705388384146
13668630 136 16950283996441732523
13673619 4 16950287325943493085
13685833 64 18113339708417083947
13885169 127 17894348848902117629
14251764 18 17775284989271340023
14848160 23 17967808349570380894
15475509 35 17531512202216572498
15716309 27 18334860537132970803
20281389 69 17632581548276870689
20554085 129 15123512476407224671
21150785 3 12179848303057659426
21267235 1 18340207398149968382
21424621 283 14188756069395317067
21792934 111 18341608196858875833
220451 1 18272932756073817508
221357 26 7853576794413479294
22224240 67 16702299044723298143
2297311 6 15719111362573894039
23081809 10 17774715467237455157
23559900 14 18114178683682836384
246663 6 16588031216981139107
300161 21 15410897349264614765
33532 11 17894349964644328643
5104073 3 17916579976633789539
59755656 215 16153426147584006139
7495541 125 17274527832869509722

> <PUBCHEM_SHAPE_MULTIPOLES>
416.43
23.19
1.71
1.35
20.62
0.51
0.59
-8.09
-11.34
-3.11
-0.15
2.5
-0.3
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.563

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$