5329831
  -OEChem-04242419523D

 62 65  0     0  0  0  0  0  0999 V2000
    5.3190   -2.4518    0.6623 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9141    2.8771   -0.3740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.2003    1.3222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -2.5121    2.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -4.6353    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    1.3807   -1.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.0457   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -1.0091   -0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    0.9908   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.0755    0.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4883    0.9477    0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    0.4391    0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -2.4095   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.6330   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.7216   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.9308   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -3.7538   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    2.5464    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -2.8616    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -3.0516   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -3.9631   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    2.3179    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3160    0.3773   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.0409    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    2.5616   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    1.5659    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    4.3578   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.5505    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.0715   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    3.0206    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    2.2762    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    1.0035   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260    0.1916    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -1.1090    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.2484   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4977   -1.3528   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609    1.0046   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -0.2960   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -1.3445   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.8378   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -0.8831    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -4.4712   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -3.3287    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469   -3.2852    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -1.7814    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -3.2256   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -4.8355   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821   -1.3859   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.0246    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    2.9358   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    4.2494   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    4.8677   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    5.0507   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.1579    2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    2.1142   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983    4.0772    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.7282    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3701    2.7396    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -0.1956    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046   -2.3604   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    1.8167   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2517   -0.4858   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  6 32  2  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 10 57  1  0  0  0  0
 11 23  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 59  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  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
 21 47  1  0  0  0  0
 22 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 58  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 38  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329831

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.18
10 -0.55
11 -0.62
12 -0.55
13 0.25
14 -0.14
15 -0.15
16 0.1
17 -0.15
18 0.1
19 0.11
2 -0.18
20 -0.15
21 -0.15
22 0.41
23 0.72
24 -0.15
25 -0.15
26 0.12
27 0.37
28 -0.15
29 -0.15
3 1.09
30 -0.15
31 0.16
32 0.69
33 0.12
34 0.18
35 0.18
36 -0.15
37 -0.15
38 -0.15
4 -0.65
41 0.15
42 0.15
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.65
50 0.15
54 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.37
6 -0.57
60 0.15
61 0.15
62 0.15
7 -0.57
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 12 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
4 8 9 11 23 cation
6 14 15 16 17 20 21 rings
6 18 24 25 26 28 29 rings
6 33 34 35 36 37 38 rings
6 9 11 22 23 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
9

> <PUBCHEM_CONFORMER_ID>
005153A700000008

> <PUBCHEM_MMFF94_ENERGY>
150.9999

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18342178847925425301
10815517 723 18259702307040239028
11007060 377 18412546534956091696
11135926 11 18261671464047255973
11524674 6 17203323395114203253
117089 54 17974011949042023347
12498461 61 18337383835379496386
12857493 111 17760366986820350259
1361 2 18114467756361891488
14289585 56 17313374600417381436
14340393 91 18130511941724504816
14394314 77 18336551534076638097
14681490 219 18339634668029110558
14866123 147 18342173397633324087
14931854 50 18263064665174794463
15064986 266 18261967348765273448
15183329 4 18410851083989504118
15230672 131 18341328882012967550
15297060 5 17917713466265023459
15351339 4 18336815442357391043
15361156 5 18335990865087876652
15406563 185 18201427112789309618
15419009 47 18272369819053355175
15781502 589 18128820729654184830
16628084 112 18043244652873414074
19311894 1 18267578199399175831
19958102 18 18261385659531975500
21772528 278 17241059733754185864
23516275 137 18049744926476889202
397830 11 17916572267895902992
4017518 198 18201153266354862301
437795 70 18341610473022665922
5171179 24 17915170454214087904
5265222 85 18410294722225966072
563151 40 18410859832531483027
57676310 188 18262239907406202386
57828716 94 17097197356450074194
58902169 19 18113625595069591436
6036956 94 17974559201032155677

> <PUBCHEM_SHAPE_MULTIPOLES>
742.12
19.55
6.09
1.44
31.88
2.84
-0.34
-4.33
5.37
-7.6
0.46
-0.33
1.13
-2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1570.803

> <PUBCHEM_SHAPE_VOLUME>
417

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$