54636053
  -OEChem-04242421033D

 76 78  0     1  0  0  0  0  0999 V2000
   -3.2518    3.9513    2.4833 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4462   -0.9073   -0.8371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -2.1951    1.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.0279   -1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    2.3165   -2.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -0.8380    2.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.2690   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -0.5558   -2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    0.6991   -1.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.6815    1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    2.9119   -0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -2.1363   -0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.2462    1.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5795   -1.7954    1.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3058    0.3152    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.3488   -2.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4769   -2.4681    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    0.4107    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -0.6265   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    1.9975   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -0.0337   -3.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.7103    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.8573    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.6638    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -1.3045   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    4.2776   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   -3.4843    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.9244    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.2487   -2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.8615   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    4.3851    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    5.2024    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -1.5291   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.4620    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    1.3446   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    0.6586    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    2.4236    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.7375    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.6200    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.0382    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.1604    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.4156   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    1.1786    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -1.2774   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -3.4341    2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -1.8451    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.4931    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.0282    3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.2392    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.2521   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -1.4462   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.8567   -3.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -0.8699   -4.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    0.1440   -3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.6026    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879   -3.6854   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -4.0720    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -4.7256    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    4.5843   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -3.7371    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -3.4839    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -4.2552    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -2.1799    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -0.9932   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    5.4140    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    3.7437   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    4.0727    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    6.2449    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    5.1330   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    4.9393    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -1.5039   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -2.7192    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.2173   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.0206    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    3.1037   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    1.8773    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 55  1  0  0  0  0
 12 30  1  0  0  0  0
 12 72  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 33  2  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
 36 38  2  0  0  0  0
 36 74  1  0  0  0  0
 37 39  2  0  0  0  0
 37 75  1  0  0  0  0
 38 39  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54636053

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
210
116
86
61
45
92
170
2
192
182
167
183
127
122
26
94
193
203
172
52
141
93
189
132
151
211
34
74
153
177
213
110
96
76
145
146
71
53
150
204
216
155
185
168
140
44
198
187
121
196
163
72
40
174
115
58
119
186
214
95
159
60
160
10
63
107
194
66
144
188
108
142
84
33
191
81
139
208
147
78
80
184
16
201
161
39
123
169
134
35
120
124
111
136
212
88
22
5
30
156
59
209
173
43
6
133
148
162
118
199
197
57
179
171
180
90
125
207
73
129
149
137
87
114
13
175
100
135
101
157
68
75
42
28
165
112
206
164
47
3
24
178
109
91
98
158
106
104
105
126
190
128
97
85
17
202
176
166
4
195
102
8
79
12
99
138
7
152
103
27
89
62
154
51
49
31
21
54
29
113
56
83
200
36
46
70
14
50
181
131
143
117
205
25
82
11
15
69
215
9
77
23
65
130
19
67
37
64
18
38
20
32
55
41
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.18
10 -0.66
11 -0.73
12 -0.76
14 0.28
15 0.3
16 0.3
17 0.3
19 0.28
2 1.45
20 0.69
22 0.54
23 0.3
24 0.09
25 0.08
26 0.3
27 0.28
28 -0.15
29 -0.15
3 -0.56
30 0.2
33 -0.15
34 -0.01
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.18
4 -0.36
5 -0.57
55 0.37
6 -0.57
63 0.15
64 0.15
7 -0.65
71 0.15
72 0.42
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.65
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 26 31 32 hydrophobe
6 24 25 28 29 30 33 rings
6 34 35 36 37 38 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0341AE1500000001

> <PUBCHEM_MMFF94_ENERGY>
110.6641

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18127412237588270353
11578080 2 16774077366891683006
12156800 1 17474965220885046350
12422481 6 18194674865701209150
12786520 15 17688345320246793641
14251757 17 16845579703346980267
14739800 52 18337951319615212253
14955137 171 18044373833956006922
15001296 14 18342466958569300073
15021287 119 18336819776084803226
15347590 135 17615411793334781315
15975801 100 18050027501318927308
17627616 140 18337388352624970545
20764821 26 18058743523281614689
21033648 29 17060336279945251735
437795 70 17841467810566421820
508180 173 17628394599329575388
5895379 119 18202007577244732333
5951187 136 18268434701560507988
6086070 43 18263629702455318109
9849439 229 17339565887268536993

> <PUBCHEM_SHAPE_MULTIPOLES>
753.18
12.73
5.68
2.93
11.37
7.19
0.76
0.48
-1.57
-4.37
-2.03
-2
-0.36
-4.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1541.442

> <PUBCHEM_SHAPE_VOLUME>
437.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$