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rdkit/Code/GraphMol/FileParsers/test_data/github2285.sdf
Brian Kelley fa61fa717d Add test for issue #2285, fix molbundle test (#2301)
2019-02-28 13:47:03 -05:00

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MOE2018 3D
CORINA 4.1.0 0026 01.08.2017
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85 86 1 0 0 0 0
85204 1 0 0 0 0
86 87 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91109 1 0 0 0 0
92 93 2 0 0 0 0
92108 1 0 0 0 0
93 94 1 0 0 0 0
93205 1 0 0 0 0
94 95 2 0 0 0 0
94206 1 0 0 0 0
95 96 1 0 0 0 0
95107 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
96104 1 0 0 0 0
98 99 1 0 0 0 0
98207 1 0 0 0 0
99100 2 0 0 0 0
99103 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101208 1 0 0 0 0
101209 1 0 0 0 0
102103 1 0 0 0 0
102210 1 0 0 0 0
102211 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
104212 1 0 0 0 0
105106 1 0 0 0 0
105213 1 0 0 0 0
105214 1 0 0 0 0
106215 1 0 0 0 0
106216 1 0 0 0 0
107108 2 0 0 0 0
108217 1 0 0 0 0
109110 2 0 0 0 0
113114 1 0 0 0 0
114218 1 0 0 0 0
115116 1 0 0 0 0
115148 1 0 0 0 0
116117 1 0 0 0 0
116219 1 0 0 0 0
116220 1 0 0 0 0
117118 1 0 0 0 0
117221 1 0 0 0 0
117222 1 0 0 0 0
118119 1 0 0 0 0
118143 2 0 0 0 0
119120 2 0 0 0 0
119223 1 0 0 0 0
120121 1 0 0 0 0
120141 1 0 0 0 0
121122 2 0 0 0 0
121139 1 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
123136 1 0 0 0 0
124125 1 0 0 0 0
124224 1 0 0 0 0
125126 1 0 0 0 0
125134 2 0 0 0 0
126127 2 0 0 0 0
126131 1 0 0 0 0
127128 1 0 0 0 0
127225 1 0 0 0 0
128129 2 0 0 0 0
128130 1 0 0 0 0
130131 2 0 0 0 0
131132 2 0 0 0 0
131133 1 0 0 0 0
134135 1 0 0 0 0
134226 1 0 0 0 0
135136 2 0 0 0 0
135227 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
137139 1 0 0 0 0
139140 1 0 0 0 0
141142 2 0 0 0 0
141228 1 0 0 0 0
142143 1 0 0 0 0
142147 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
145229 1 0 0 0 0
145230 1 0 0 0 0
146147 1 0 0 0 0
146231 1 0 0 0 0
146232 1 0 0 0 0
149150 1 0 0 0 0
149233 1 0 0 0 0
150234 1 0 0 0 0
151152 1 0 0 0 0
151235 1 0 0 0 0
152236 1 0 0 0 0
153237 1 0 0 0 0
153238 1 0 0 0 0
154155 2 0 0 0 0
M CHG 1 23 1
M CHG 1 54 -1
M CHG 1 88 -1
M CHG 1 133 -1
M END
> <$File>
/tmp/tmpf24VV8/step3.mdb
> <mseq>
1
> <rmsd>
0.8674328
> <rmsdx>
100.8674
> <hitmap>
264 0 129 132 130 279 280
> <rseq>
1
> <S>
3047.133
> <rmsd_refine>
2.54278
> <E_conf>
1099.921
> <E_score1>
50656.68
> <E_refine>
3047.133
> <PLIF_pronum>
1
> <PLIF_raw>
[[52,54,129,129,130,130,132,133,130,130,132,58,112,71,60,59,9,9,9,9,9,13,13,13,13,13,12,12,12,12,12,11,11,11,11,11,10,10,10,10,10],[318,318,2986,4300,3564,3570,3570,3506,3564,3570,3570,4256,4256,4256,4256,4256,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386],[21,21,182,266,221,221,221,217,221,221,221,263,263,263,263,263,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25],[2,2,4,2,2,2,2,4,7,7,7,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10],[0.7,0.5,0.8,7.5,4.4,0.5,1.6,3.8,4.327610669,2.637467417,3.421198051,0.6,0.6,0.6,0.6,0.6,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005]]
> <index>
1
> <Dominant_Ionic_Form_at_pH>
7.4
> <Dominant_Ionic_Form_at_pH_Part>
0.37
> <Record_ID>
1
> <ph4score>
-17.14286
> <FINAL_SCORE>
3029.99
> <Weight>
2027.162
> <chiral>
6
> <rings>
24
> <reactive>
1
> <a_heavy>
148
> <b_Cont_Rot>
3
> <structure_score>
-0.4735685
> <rmsd_score>
-17.14286
> <score_with_structure>
663.3332
$$$$
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