File: fp30801-BDHFIsup10.cml

package info (click to toggle)
smiles-scripts 0.3.0%2Bsvn878%2Bbranch%2Bsystem%2Bdeps-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 3,860 kB
  • sloc: perl: 1,889; java: 1,218; sh: 1,092; makefile: 246
file content (231 lines) | stat: -rw-r--r-- 10,330 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
<?xml version="1.0" encoding="UTF-8"?>
<cml convention="cmlDict:cmllite" xmlns="http://www.xml-cml.org/schema" xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/" xmlns:nameDict="http://www.xml-cml.org/dictionary/cml/name/">
  <molecule id="m1">
    <name dictRef="nameDict:unknown">(1Z,2Z)-1,2-bis((E)-((1H-indol-3-yl)methylene)hydrazono)-1,2-diphenylethane</name>
    <atomArray>
      <atom id="a1" elementType="N">
        <label value="1" dictRef="cmlDict:locant"/>
        <label value="N" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a2" elementType="C">
        <label value="2" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a3" elementType="C" hydrogenCount="0">
        <label value="3" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a4" elementType="C" hydrogenCount="0">
        <label value="3a" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a5" elementType="C">
        <label value="4" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a6" elementType="C">
        <label value="5" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a7" elementType="C">
        <label value="6" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a8" elementType="C">
        <label value="7" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a9" elementType="C" hydrogenCount="0">
        <label value="7a" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a39" elementType="H"/>
      <atom id="a40" elementType="H"/>
      <atom id="a41" elementType="H"/>
      <atom id="a42" elementType="H"/>
      <atom id="a43" elementType="H"/>
      <atom id="a44" elementType="H"/>
      <atom id="a10" elementType="C">
        <label value="1" dictRef="cmlDict:locant"/>
        <label value="C" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a45" elementType="H"/>
      <atom id="a11" elementType="N" hydrogenCount="0">
        <label value="1" dictRef="cmlDict:locant"/>
        <label value="N'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a12" elementType="N" hydrogenCount="0">
        <label value="2" dictRef="cmlDict:locant"/>
        <label value="N" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a13" elementType="C" hydrogenCount="0">
        <label value="1" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a14" elementType="C">
        <label value="2" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a15" elementType="C">
        <label value="3" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a16" elementType="C">
        <label value="4" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a17" elementType="C">
        <label value="5" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a18" elementType="C">
        <label value="6" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a46" elementType="H"/>
      <atom id="a47" elementType="H"/>
      <atom id="a48" elementType="H"/>
      <atom id="a49" elementType="H"/>
      <atom id="a50" elementType="H"/>
      <atom id="a19" elementType="C" hydrogenCount="0">
        <label value="1" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a20" elementType="C" hydrogenCount="0">
        <label value="2" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a21" elementType="C" hydrogenCount="0">
        <label value="1'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a22" elementType="C">
        <label value="2'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a23" elementType="C">
        <label value="3'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a24" elementType="C">
        <label value="4'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a25" elementType="C">
        <label value="5'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a26" elementType="C">
        <label value="6'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a51" elementType="H"/>
      <atom id="a52" elementType="H"/>
      <atom id="a53" elementType="H"/>
      <atom id="a54" elementType="H"/>
      <atom id="a55" elementType="H"/>
      <atom id="a27" elementType="N">
        <label value="1'" dictRef="cmlDict:locant"/>
        <label value="N'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a28" elementType="C">
        <label value="2'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a29" elementType="C" hydrogenCount="0">
        <label value="3'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a30" elementType="C" hydrogenCount="0">
        <label value="3a'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a31" elementType="C">
        <label value="4'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a32" elementType="C">
        <label value="5'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a33" elementType="C">
        <label value="6'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a34" elementType="C">
        <label value="7'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a35" elementType="C" hydrogenCount="0">
        <label value="7a'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a56" elementType="H"/>
      <atom id="a57" elementType="H"/>
      <atom id="a58" elementType="H"/>
      <atom id="a59" elementType="H"/>
      <atom id="a60" elementType="H"/>
      <atom id="a61" elementType="H"/>
      <atom id="a36" elementType="C">
        <label value="1'" dictRef="cmlDict:locant"/>
        <label value="C'" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a62" elementType="H"/>
      <atom id="a37" elementType="N" hydrogenCount="0">
        <label value="1'" dictRef="cmlDict:locant"/>
        <label value="N''" dictRef="cmlDict:locant"/>
      </atom>
      <atom id="a38" elementType="N" hydrogenCount="0">
        <label value="2'" dictRef="cmlDict:locant"/>
        <label value="N'" dictRef="cmlDict:locant"/>
      </atom>
    </atomArray>
    <bondArray>
      <bond id="a1_a2" atomRefs2="a1 a2" order="S"/>
      <bond id="a2_a3" atomRefs2="a2 a3" order="D"/>
      <bond id="a3_a4" atomRefs2="a3 a4" order="S"/>
      <bond id="a4_a5" atomRefs2="a4 a5" order="D"/>
      <bond id="a5_a6" atomRefs2="a5 a6" order="S"/>
      <bond id="a6_a7" atomRefs2="a6 a7" order="D"/>
      <bond id="a7_a8" atomRefs2="a7 a8" order="S"/>
      <bond id="a8_a9" atomRefs2="a8 a9" order="D"/>
      <bond id="a9_a4" atomRefs2="a9 a4" order="S"/>
      <bond id="a9_a1" atomRefs2="a9 a1" order="S"/>
      <bond id="a1_a39" atomRefs2="a1 a39" order="S"/>
      <bond id="a2_a40" atomRefs2="a2 a40" order="S"/>
      <bond id="a5_a41" atomRefs2="a5 a41" order="S"/>
      <bond id="a6_a42" atomRefs2="a6 a42" order="S"/>
      <bond id="a7_a43" atomRefs2="a7 a43" order="S"/>
      <bond id="a8_a44" atomRefs2="a8 a44" order="S"/>
      <bond id="a10_a45" atomRefs2="a10 a45" order="S"/>
      <bond id="a3_a10" atomRefs2="a3 a10" order="S"/>
      <bond id="a11_a12" atomRefs2="a11 a12" order="S"/>
      <bond id="a10_a12" atomRefs2="a10 a12" order="D">
        <bondStereo atomRefs4="a3 a10 a12 a11">T</bondStereo>
      </bond>
      <bond id="a13_a14" atomRefs2="a13 a14" order="D"/>
      <bond id="a14_a15" atomRefs2="a14 a15" order="S"/>
      <bond id="a15_a16" atomRefs2="a15 a16" order="D"/>
      <bond id="a16_a17" atomRefs2="a16 a17" order="S"/>
      <bond id="a17_a18" atomRefs2="a17 a18" order="D"/>
      <bond id="a18_a13" atomRefs2="a18 a13" order="S"/>
      <bond id="a14_a46" atomRefs2="a14 a46" order="S"/>
      <bond id="a15_a47" atomRefs2="a15 a47" order="S"/>
      <bond id="a16_a48" atomRefs2="a16 a48" order="S"/>
      <bond id="a17_a49" atomRefs2="a17 a49" order="S"/>
      <bond id="a18_a50" atomRefs2="a18 a50" order="S"/>
      <bond id="a19_a20" atomRefs2="a19 a20" order="S"/>
      <bond id="a13_a19" atomRefs2="a13 a19" order="S"/>
      <bond id="a11_a19" atomRefs2="a11 a19" order="D">
        <bondStereo atomRefs4="a12 a11 a19 a20">C</bondStereo>
      </bond>
      <bond id="a21_a22" atomRefs2="a21 a22" order="D"/>
      <bond id="a22_a23" atomRefs2="a22 a23" order="S"/>
      <bond id="a23_a24" atomRefs2="a23 a24" order="D"/>
      <bond id="a24_a25" atomRefs2="a24 a25" order="S"/>
      <bond id="a25_a26" atomRefs2="a25 a26" order="D"/>
      <bond id="a26_a21" atomRefs2="a26 a21" order="S"/>
      <bond id="a22_a51" atomRefs2="a22 a51" order="S"/>
      <bond id="a23_a52" atomRefs2="a23 a52" order="S"/>
      <bond id="a24_a53" atomRefs2="a24 a53" order="S"/>
      <bond id="a25_a54" atomRefs2="a25 a54" order="S"/>
      <bond id="a26_a55" atomRefs2="a26 a55" order="S"/>
      <bond id="a21_a20" atomRefs2="a21 a20" order="S"/>
      <bond id="a27_a28" atomRefs2="a27 a28" order="S"/>
      <bond id="a28_a29" atomRefs2="a28 a29" order="D"/>
      <bond id="a29_a30" atomRefs2="a29 a30" order="S"/>
      <bond id="a30_a31" atomRefs2="a30 a31" order="D"/>
      <bond id="a31_a32" atomRefs2="a31 a32" order="S"/>
      <bond id="a32_a33" atomRefs2="a32 a33" order="D"/>
      <bond id="a33_a34" atomRefs2="a33 a34" order="S"/>
      <bond id="a34_a35" atomRefs2="a34 a35" order="D"/>
      <bond id="a35_a30" atomRefs2="a35 a30" order="S"/>
      <bond id="a35_a27" atomRefs2="a35 a27" order="S"/>
      <bond id="a27_a56" atomRefs2="a27 a56" order="S"/>
      <bond id="a28_a57" atomRefs2="a28 a57" order="S"/>
      <bond id="a31_a58" atomRefs2="a31 a58" order="S"/>
      <bond id="a32_a59" atomRefs2="a32 a59" order="S"/>
      <bond id="a33_a60" atomRefs2="a33 a60" order="S"/>
      <bond id="a34_a61" atomRefs2="a34 a61" order="S"/>
      <bond id="a36_a62" atomRefs2="a36 a62" order="S"/>
      <bond id="a29_a36" atomRefs2="a29 a36" order="S"/>
      <bond id="a37_a38" atomRefs2="a37 a38" order="S"/>
      <bond id="a37_a20" atomRefs2="a37 a20" order="D">
        <bondStereo atomRefs4="a38 a37 a20 a19">C</bondStereo>
      </bond>
      <bond id="a36_a38" atomRefs2="a36 a38" order="D">
        <bondStereo atomRefs4="a29 a36 a38 a37">T</bondStereo>
      </bond>
    </bondArray>
  </molecule>
</cml>