PC-Compounds ::= {
{
id {
id cid 5978
},
atoms {
aid {
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
36,
36,
36,
37,
38,
38,
38,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60
},
aid2 {
21,
37,
19,
75,
29,
43,
29,
33,
35,
52,
37,
41,
58,
41,
47,
106,
16,
23,
27,
18,
26,
33,
45,
48,
50,
39,
53,
94,
16,
18,
20,
22,
17,
61,
21,
24,
25,
19,
62,
21,
29,
23,
63,
64,
65,
26,
30,
66,
67,
31,
68,
69,
28,
70,
32,
28,
71,
72,
73,
34,
74,
76,
77,
78,
35,
79,
80,
35,
36,
38,
39,
41,
42,
40,
81,
82,
46,
44,
45,
83,
84,
85,
86,
87,
88,
89,
47,
90,
91,
92,
93,
49,
51,
48,
54,
95,
96,
50,
97,
98,
99,
100,
53,
55,
101,
102,
103,
56,
57,
104,
105,
59,
107,
60,
108,
109,
110,
111,
112,
113,
114,
60,
115,
116
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 18,
bottom 20,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 17,
bottom 15,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 21,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 19,
bottom 15,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 21,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 19,
bottom 17,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 34,
top 38,
bottom 39,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 44,
bottom 45,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 10,
top 44,
bottom 48,
below 54,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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
},
conformers {
{
x {
{ 68102, 10, -4 },
{ 80777, 10, -4 },
{ 88208, 10, -4 },
{ 8613, 10, -3 },
{ 91574, 10, -4 },
{ 81801, 10, -4 },
{ 80974, 10, -4 },
{ 65287, 10, -4 },
{ 52439, 10, -4 },
{ 9193, 10, -3 },
{ 43838, 10, -4 },
{ 74632, 10, -4 },
{ 68864, 10, -4 },
{ 46681, 10, -4 },
{ 59235, 10, -4 },
{ 5298, 10, -3 },
{ 55869, 10, -4 },
{ 68378, 10, -4 },
{ 71266, 10, -4 },
{ 55384, 10, -4 },
{ 65012, 10, -4 },
{ 62601, 10, -4 },
{ 40949, 10, -4 },
{ 58959, 10, -4 },
{ 49614, 10, -4 },
{ 71744, 10, -4 },
{ 37583, 10, -4 },
{ 40472, 10, -4 },
{ 78698, 10, -4 },
{ 59713, 10, -4 },
{ 52268, 10, -4 },
{ 77998, 10, -4 },
{ 84143, 10, -4 },
{ 65967, 10, -4 },
{ 7511, 10, -3 },
{ 62877, 10, -4 },
{ 71192, 10, -4 },
{ 72388, 10, -4 },
{ 53605, 10, -4 },
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{ 59131, 10, -4 },
{ 64501, 10, -4 },
{ 9564, 10, -3 },
{ 8644, 10, -3 },
{ 76295, 10, -4 },
{ 4891, 10, -3 },
{ 86631, 10, -4 },
{ 7808, 10, -3 },
{ 5099, 10, -3 },
{ 5887, 10, -3 },
{ 39125, 10, -4 },
{ 91583, 10, -4 },
{ 3775, 10, -3 },
{ 96625, 10, -4 },
{ 31059, 10, -4 },
{ 28214, 10, -4 },
{ 101924, 10, -4 },
{ 76676, 10, -4 },
{ 21432, 10, -4 },
{ 2, 10, 0 },
{ 50354, 10, -4 },
{ 76692, 10, -4 },
{ 61147, 10, -4 },
{ 52972, 10, -4 },
{ 71076, 10, -4 },
{ 38617, 10, -4 },
{ 35125, 10, -4 },
{ 62776, 10, -4 },
{ 64433, 10, -4 },
{ 5153, 10, -3 },
{ 33766, 10, -4 },
{ 32109, 10, -4 },
{ 36323, 10, -4 },
{ 53648, 10, -4 },
{ 84925, 10, -4 },
{ 4766, 10, -3 },
{ 48119, 10, -4 },
{ 56875, 10, -4 },
{ 84063, 10, -4 },
{ 85432, 10, -4 },
{ 72532, 10, -4 },
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{ 60352, 10, -4 },
{ 69108, 10, -4 },
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{ 100247, 10, -4 },
{ 99788, 10, -4 },
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{ 92554, 10, -4 },
{ 82424, 10, -4 },
{ 78948, 10, -4 },
{ 43572, 10, -4 },
{ 82351, 10, -4 },
{ 74449, 10, -4 },
{ 48734, 10, -4 },
{ 4481, 10, -3 },
{ 60854, 10, -4 },
{ 53812, 10, -4 },
{ 90294, 10, -4 },
{ 97647, 10, -4 },
{ 92872, 10, -4 },
{ 95336, 10, -4 },
{ 102373, 10, -4 },
{ 89019, 10, -4 },
{ 31988, 10, -4 },
{ 27427, 10, -4 },
{ 107182, 10, -4 },
{ 105209, 10, -4 },
{ 96666, 10, -4 },
{ 77538, 10, -4 },
{ 82815, 10, -4 },
{ 75813, 10, -4 },
{ 16558, 10, -4 },
{ 14262, 10, -4 }
},
y {
{ -46227, 10, -4 },
{ -2668, 10, -3 },
{ -33371, 10, -4 },
{ -43152, 10, -4 },
{ -17535, 10, -4 },
{ 18223, 10, -4 },
{ -57817, 10, -4 },
{ 5093, 10, -4 },
{ 5543, 10, -4 },
{ 57695, 10, -4 },
{ -2394, 10, -3 },
{ -13934, 10, -4 },
{ 5041, 10, -3 },
{ 18859, 10, -4 },
{ -18937, 10, -4 },
{ -25883, 10, -4 },
{ -34773, 10, -4 },
{ -2088, 10, -3 },
{ -2977, 10, -3 },
{ -8581, 10, -4 },
{ -36716, 10, -4 },
{ -3101, 10, -4 },
{ -1505, 10, -3 },
{ -44284, 10, -4 },
{ -41719, 10, -4 },
{ -5045, 10, -4 },
{ -30886, 10, -4 },
{ -39776, 10, -4 },
{ -36462, 10, -4 },
{ 5788, 10, -4 },
{ -51715, 10, -4 },
{ 1902, 10, -4 },
{ -10844, 10, -4 },
{ 12735, 10, -4 },
{ 10791, 10, -4 },
{ 22245, 10, -4 },
{ -55738, 10, -4 },
{ 25336, 10, -4 },
{ 25991, 10, -4 },
{ 33816, 10, -4 },
{ 12974, 10, -4 },
{ -63169, 10, -4 },
{ -40063, 10, -4 },
{ 39029, 10, -4 },
{ 43719, 10, -4 },
{ 34821, 10, -4 },
{ 49214, 10, -4 },
{ 54752, 10, -4 },
{ 44602, 10, -4 },
{ 50759, 10, -4 },
{ 33069, 10, -4 },
{ 16144, 10, -4 },
{ 23224, 10, -4 },
{ 48865, 10, -4 },
{ 39562, 10, -4 },
{ 19189, 10, -4 },
{ 57346, 10, -4 },
{ 6694, 10, -4 },
{ 35749, 10, -4 },
{ 25494, 10, -4 },
{ -178, 10, -2 },
{ -22648, 10, -4 },
{ -6294, 10, -4 },
{ -2869, 10, -4 },
{ -38006, 10, -4 },
{ -9306, 10, -4 },
{ -17176, 10, -4 },
{ -49169, 10, -4 },
{ -41373, 10, -4 },
{ -47616, 10, -4 },
{ -26001, 10, -4 },
{ -33797, 10, -4 },
{ -44384, 10, -4 },
{ 7078, 10, -4 },
{ -22072, 10, -4 },
{ -47566, 10, -4 },
{ -56323, 10, -4 },
{ -55864, 10, -4 },
{ 613, 10, -4 },
{ -4779, 10, -4 },
{ 19137, 10, -4 },
{ 23696, 10, -4 },
{ 32049, 10, -4 },
{ -5902, 10, -3 },
{ -67776, 10, -4 },
{ -67318, 10, -4 },
{ -4467, 10, -3 },
{ -44211, 10, -4 },
{ -35455, 10, -4 },
{ 33208, 10, -4 },
{ 40056, 10, -4 },
{ 42784, 10, -4 },
{ 49322, 10, -4 },
{ 13495, 10, -4 },
{ 59246, 10, -4 },
{ 59778, 10, -4 },
{ 50378, 10, -4 },
{ 44098, 10, -4 },
{ 56633, 10, -4 },
{ 54345, 10, -4 },
{ 10079, 10, -4 },
{ 14855, 10, -4 },
{ 22208, 10, -4 },
{ 42801, 10, -4 },
{ 46543, 10, -4 },
{ 63169, 10, -4 },
{ 45692, 10, -4 },
{ 1304, 10, -3 },
{ 5406, 10, -3 },
{ 62604, 10, -4 },
{ 60631, 10, -4 },
{ 554, 10, -4 },
{ 7557, 10, -4 },
{ 12834, 10, -4 },
{ 39581, 10, -4 },
{ 23144, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
16,
17,
18,
19,
21,
22,
22,
26,
30,
32,
34,
36,
39,
40,
46,
47,
51,
51,
53,
55,
56,
59
},
aid2 {
39,
53,
20,
61,
24,
62,
2,
1,
26,
30,
32,
34,
35,
35,
41,
46,
83,
51,
10,
53,
55,
56,
59,
60,
60
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 175, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07FBC00000000000000000000000000000162C580003C60
C102000000005881F400001E00100800000F7CE19E0632CEF3C99600A80324F2DC028288202122
200899217E6C980F26FEC4F59B86702867F619DBE807FAD9F39FA8000202000A00005080060408
14A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydr
oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),
5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1
.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,
17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.
05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-d
iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxyli
c acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1R,9R,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methox
ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade
ca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-
tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hy
droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12
),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6
.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-me
thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1
2),5,7,9-tetraen-13-yl]-8-methanoyl-5-methoxy-10-oxidanyl-8,16-diazapentacyclo
[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,9R,10S,11R,12R,19R)-11-acetoxy-4-[(13S,15S,17S)-13-car
bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca
-4(12),5,7,9-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazap
entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic
acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-
30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50
(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54
)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+
,38-,39-,42+,43-,44-,45+,46+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OGWKCGZFUXNPDA-XQKSVPLYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "824.39964400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C46H56N4O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "825.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C7
8CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C
(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC
(=O)C)CC)OC)C(=O)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 171, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "824.39964400"
}
},
count {
heavy-atom 60,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}