4962435
  -OEChem-06192423193D

 33 34  0     0  0  0  0  0  0999 V2000
   -6.2204    0.3201    0.3752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    0.4766    1.1050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    1.6384    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.8958   -0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.1788   -0.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    0.0876   -0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.2174    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.7760   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    1.0314    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.0014   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -1.6516    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.5819    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.7485    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.3568   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.6943    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.7879   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.8044   -1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.9183    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -0.1616    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.2354    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -2.5873   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.8211    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    1.5192   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.6415   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -1.6695   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -2.4610   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.1098    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -1.3213    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.4845   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -1.2577    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    2.7894   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    1.5346   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    1.8898   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962435

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.3
11 0.45
12 0.57
13 0.05
14 0.35
15 -0.11
16 0.2
17 0.18
2 -0.08
3 -0.57
30 0.15
4 -0.81
5 -0.66
6 -0.57
7 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 6 acceptor
5 2 6 13 15 16 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
004BB88300000001

> <PUBCHEM_MMFF94_ENERGY>
27.3517

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17967530177861286280
10498660 4 17917711275377950216
10670039 82 18200606799895656732
11045977 3 17095531711564217664
11796584 16 9007051383507656761
12236239 1 18334855034615193894
12390115 104 17274274842364203193
12403259 118 18187918422472661849
12403814 3 18040988540674797045
12596602 18 17676490553642775793
12730499 353 16845579724685017919
12916748 109 17561083596629468737
13533116 47 16515677797715854400
14251752 14 10015593779352703899
14251764 75 17244723482850843964
14341114 328 18186803586411649315
14573314 32 14979963557761480473
14787075 74 18334575767779252715
14848160 23 15646771193678369009
15183329 4 9583527512352941835
15342168 16 17459199632580470036
15848700 24 11891335339633135538
17834072 33 18335137618273598589
17834072 8 9223229646384358043
17862501 102 7853577902551380279
18186145 218 18113891655139403790
18222031 100 11458425725914067002
19784866 240 11671796961512464708
200 152 12612752406782008451
204376 136 18259704505815691027
20645477 56 17632570578286765963
20871999 31 16271347733905970247
21652331 79 18187364337394900476
22079108 93 17458346376659487475
22620623 9 17059207223216653471
22646028 1 8935000373580259632
23253445 4 15574718027387765412
23557571 272 16916212433626835470
23559900 14 17700134296667156623
32948 21 11887959826240865627
3472631 163 18271528718775985716
34797466 226 16343701079740274209
3545911 37 18413106152431336262
38570 142 17750256836395945124
4047638 21 17846494838084657498
4340502 62 17240204326650693747
44154327 71 18335142003356366092
474 4 18113338639397527448
4990 188 16343702131901441790
5104073 3 17896311588372868632
522135 26 12319734769797996210
5374978 207 17313101938671005928
537710 114 18413388735019096432
59682541 52 13901632866470622885
960060 61 12247677192881993392

> <PUBCHEM_SHAPE_MULTIPOLES>
334.76
12.32
1.61
1.11
7.79
0.06
0.02
-4.72
1.47
-0.61
-0.25
-1.02
-0.09
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.99

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
