Datasets:

PDBbind_test / 5zml /5zml_input_conf_9.sdf
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Add batch 1
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5zml_ligand
RDKit 3D
280282 0 0 0 0 0 0 0 0999 V2000
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27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
34 33 1 0
35 34 1 0
34 37 1 0
35 36 2 0
45 35 1 0
37 38 1 0
38 39 2 0
38 40 1 0
39 41 1 0
40 42 2 0
41 43 2 0
42 43 1 0
43 44 1 0
46 45 1 0
47 46 1 0
46 49 1 0
47 48 2 0
51 47 1 0
49 50 1 0
52 51 1 0
53 52 1 0
52 55 1 0
53 54 2 0
63 53 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
62 64 2 0
62 65 1 0
71 62 1 0
65 63 1 6
65 66 1 0
65 70 1 0
66 69 1 0
67 68 1 0
69 67 1 0
68102 2 0
72 71 1 0
73 72 1 0
72 75 1 0
73 74 2 0
80 73 1 0
75 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
81 80 1 0
82 81 1 0
81 84 1 0
82 83 2 0
88 82 1 0
84 85 1 0
85 86 1 0
85 87 1 0
89 88 1 0
90 89 1 0
89 92 1 0
90 91 2 0
97 90 1 0
92 93 1 0
93 94 1 0
93 95 1 0
96 98 2 0
99 96 1 0
96105 1 0
97 99 1 0
99100 1 0
99104 1 1
100103 1 0
102101 1 0
101103 1 0
105106 1 0
106107 1 0
106109 1 0
107108 2 0
107116 1 0
109110 1 0
110111 2 0
110112 1 0
111113 1 0
112114 2 0
113115 2 0
114115 1 0
116117 1 0
117118 1 0
117120 1 0
118119 2 0
118127 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 2 0
124126 1 0
127128 1 0
128129 1 0
128131 1 0
129130 1 0
129132 2 0
3133 1 0
3134 1 0
3135 1 0
4136 1 0
5137 1 6
8138 1 0
8139 1 0
9140 1 0
9141 1 0
10142 1 0
10143 1 0
11144 1 0
11145 1 0
12146 1 0
12147 1 0
12148 1 0
13149 1 0
14150 1 6
17151 1 0
17152 1 0
18153 1 0
18154 1 0
19155 1 0
19156 1 0
20157 1 0
20158 1 0
21159 1 0
21160 1 0
21161 1 0
22162 1 0
23163 1 6
26164 1 0
26165 1 0
27166 1 0
27167 1 0
28168 1 0
28169 1 0
29170 1 0
31171 1 0
31172 1 0
32173 1 0
32174 1 0
33175 1 0
34176 1 6
37177 1 0
37178 1 0
39179 1 0
40180 1 0
41181 1 0
42182 1 0
44183 1 0
45184 1 0
46185 1 6
49186 1 0
49187 1 0
50188 1 0
51189 1 0
52190 1 1
55191 1 0
55192 1 0
56193 1 0
56194 1 0
57195 1 0
57196 1 0
58197 1 0
60198 1 0
60199 1 0
61200 1 0
61201 1 0
63202 1 0
66203 1 0
66204 1 0
67205 1 0
67206 1 0
68207 1 0
69208 1 0
69209 1 0
70210 1 0
70211 1 0
70212 1 0
71213 1 0
72214 1 1
75215 1 0
75216 1 0
76217 1 0
76218 1 0
79219 1 0
79220 1 0
80221 1 0
81222 1 6
84223 1 0
84224 1 0
85225 1 0
86226 1 0
86227 1 0
86228 1 0
87229 1 0
87230 1 0
87231 1 0
88232 1 0
89233 1 6
92234 1 0
92235 1 0
93236 1 0
94237 1 0
94238 1 0
94239 1 0
95240 1 0
95241 1 0
95242 1 0
97243 1 0
100244 1 0
100245 1 0
101246 1 0
101247 1 0
102248 1 0
103249 1 0
103250 1 0
104251 1 0
104252 1 0
104253 1 0
105254 1 0
106255 1 6
109256 1 0
109257 1 0
111258 1 0
112259 1 0
113260 1 0
114261 1 0
115262 1 0
116263 1 0
117264 1 1
120265 1 0
120266 1 0
121267 1 0
121268 1 0
122269 1 0
122270 1 0
123271 1 0
125272 1 0
125273 1 0
126274 1 0
126275 1 0
127276 1 0
128277 1 1
131278 1 0
131279 1 0
131280 1 0
M CHG 6 12 1 21 1 31 1 60 1 125 1 130 -1
M END
> <_TriposChargeType> (1)
GAST_HUCK
$$$$