PC-Compounds ::= {
{
id {
id cid 52952313
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
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8,
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10,
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12,
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183,
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185,
186,
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188,
189,
190,
191,
192,
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194,
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196,
197,
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202,
203,
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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,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350,
351,
352,
353,
354,
355,
356,
357,
358,
359,
360,
361,
362,
363,
364,
365,
366,
367,
368,
369,
370
},
element {
s,
s,
s,
s,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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o,
o,
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o,
o,
o,
n,
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n,
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n,
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n,
n,
c,
c,
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c,
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c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
25,
26,
27,
28,
29,
30,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
39,
39,
40,
41,
42,
42,
43,
44,
45,
46,
46,
46,
47,
47,
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48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
88,
88,
89,
91,
91,
92,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97,
98,
98,
98,
99,
99,
99,
100,
100,
100,
101,
101,
101,
102,
102,
102,
103,
103,
103,
104,
104,
105,
105,
105,
106,
106,
106,
107,
107,
109,
109,
109,
110,
110,
110,
111,
111,
111,
112,
114,
114,
116,
116,
117,
117,
117,
118,
118,
118,
119,
120,
121,
121,
121,
122,
123,
123,
124,
124,
125,
126,
126,
126,
127,
127,
128,
128,
128,
129,
129,
130,
130,
131,
131,
132,
132,
132,
133,
133,
134,
134,
134,
136,
137,
137,
138,
138,
139,
139,
140,
142,
143,
143,
143,
145,
146,
146,
147,
147,
147,
148,
148,
149,
149,
149,
150,
150,
152,
152,
152,
153,
153,
153,
155,
155,
156,
156,
157,
157,
157,
158,
158,
160,
160,
160,
162,
162,
162,
164,
164,
164,
165,
165,
165,
167,
167,
167,
170,
170,
171,
172,
172,
173,
173,
174,
174,
174,
175,
175,
176,
176,
176,
177,
177,
177,
179,
179,
180,
180,
180,
181,
181,
181,
182,
182,
182,
183,
186,
186,
188,
188,
190,
190,
190,
191,
191,
191,
193,
194,
194,
194,
195,
195
},
aid2 {
3,
133,
4,
138,
158,
155,
6,
156,
177,
89,
90,
92,
93,
108,
112,
113,
115,
119,
120,
124,
283,
130,
291,
135,
136,
141,
142,
144,
145,
150,
321,
151,
154,
159,
161,
163,
166,
170,
338,
168,
169,
171,
175,
350,
178,
183,
186,
363,
185,
187,
189,
367,
189,
192,
193,
82,
87,
89,
81,
88,
92,
90,
96,
215,
93,
99,
217,
101,
104,
112,
91,
120,
230,
94,
119,
231,
108,
126,
254,
113,
128,
258,
122,
125,
259,
115,
134,
262,
114,
136,
263,
123,
142,
274,
127,
145,
280,
135,
143,
284,
139,
154,
290,
144,
149,
294,
141,
160,
295,
148,
159,
304,
146,
166,
305,
151,
153,
308,
163,
164,
317,
152,
171,
318,
161,
324,
325,
169,
174,
329,
168,
332,
333,
172,
184,
336,
173,
183,
337,
178,
181,
348,
179,
185,
349,
187,
191,
357,
184,
358,
359,
188,
193,
361,
184,
362,
192,
195,
370,
84,
90,
196,
83,
93,
197,
85,
198,
199,
86,
200,
201,
87,
202,
203,
88,
204,
205,
206,
207,
208,
209,
91,
95,
210,
94,
100,
211,
98,
212,
213,
97,
108,
214,
106,
109,
216,
110,
111,
218,
105,
113,
219,
107,
220,
221,
102,
115,
222,
103,
223,
224,
104,
225,
226,
227,
228,
117,
118,
229,
121,
232,
233,
116,
122,
234,
235,
236,
237,
238,
239,
240,
241,
242,
114,
124,
243,
125,
129,
244,
245,
246,
247,
248,
249,
123,
127,
250,
251,
252,
253,
130,
255,
132,
256,
131,
133,
135,
257,
260,
261,
138,
141,
264,
137,
265,
266,
267,
140,
268,
269,
270,
271,
272,
273,
144,
275,
276,
139,
140,
277,
278,
279,
147,
281,
282,
146,
150,
151,
285,
148,
156,
286,
161,
287,
288,
157,
289,
155,
163,
292,
165,
293,
154,
158,
296,
159,
162,
297,
298,
299,
300,
301,
168,
302,
303,
306,
307,
169,
309,
310,
167,
311,
312,
166,
170,
313,
314,
315,
316,
172,
319,
320,
322,
323,
173,
326,
327,
175,
328,
176,
178,
330,
180,
331,
182,
334,
335,
179,
339,
340,
187,
341,
342,
343,
344,
185,
186,
345,
189,
346,
347,
188,
190,
351,
352,
353,
354,
355,
356,
192,
194,
360,
195,
364,
365,
366,
368,
369
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 81,
above 47,
top 84,
bottom 90,
below 196,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 46,
top 83,
bottom 93,
below 197,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 51,
top 95,
bottom 89,
below 210,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 52,
top 100,
bottom 92,
below 211,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 48,
top 97,
bottom 108,
below 214,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 96,
top 109,
bottom 106,
below 216,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 49,
top 105,
bottom 113,
below 219,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 101,
above 50,
top 102,
bottom 115,
below 222,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 114,
above 57,
top 124,
bottom 112,
below 243,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 58,
top 130,
bottom 119,
below 255,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 17,
top 114,
bottom 132,
below 256,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 53,
top 133,
bottom 135,
below 257,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 128,
above 54,
top 138,
bottom 141,
below 264,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 139,
above 61,
top 147,
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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acyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic
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{
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)
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84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,
17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-non
acosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]p
ropanoic acid"
},
{
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value sval "3-[(1R,4S,7S,13S,19S,22
S,25S,28R,31S,34S,40S,43S,46<
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kis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3
-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,
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a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32
,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo
[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid"
},
{
urn {
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)
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propyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,
84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,
17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-non
acosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]p
ropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
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source "OpenEye Scientific Software",
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-azanyl-2-oxidanylidene-eth
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1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69
,72,75,78,81,84,87,90,93,96-nonacosakis(oxidanylidene)-4-propan-2-yl-2a,3a,6a,
7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71
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38.058,62]octahectan-91-yl]propanoic acid"
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source "OpenEye Scientific Software",
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-keto-ethyl)-22-(3-
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[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propionic acid"
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value sval "InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-
195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150
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4(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145
-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(16
3)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100
(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)
59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-9
0,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,15
9)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161
)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)
(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(
H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52
-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,
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},
{
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},
value sval "JRQOVZFYMIMYDG-KAIQXEDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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source "sioc-ccbg.ac.cn",
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},
value fval { -96, 10, -1 }
},
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urn {
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value sval "2863.1144228"
},
{
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},
value sval "C115H175N35O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
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software "PubChem",
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},
value sval "2864.2"
},
{
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},
value sval "CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC
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C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)C(NC5=O)CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C
(=O)N3)C(C)O)C)C(C)O)CCC(=O)O)NC(=O)C(NC(=O)C9CCCN9C(=O)C(NC(=O)CNC(=O)C(NC(=O
)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)C(C)O)CC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C
@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H]5CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@
H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC7
=CNC8=CC=CC=C87)CO)NC(=O)[C@@H](NC5=O)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H]
(C(=O)N3)[C@@H](C)O)C)[C@@H](C)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]9CCCN9C(=O)
[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCNC(=N
)N)CC(=O)N)CC(C)C)C(C)C)[C@@H](C)O)CC(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 129, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2862.1110679"
}
},
count {
heavy-atom 195,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}