124202099
-OEChem-10201915493D
51 53 0 1 0 0 0 0 0999 V2000
1.9013 0.0417 0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -1.9621 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -1.8237 -0.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -3.0639 -1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 1.1109 -1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 2.5325 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 3.0434 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 2.1644 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 -3.5405 -0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9254 -4.0038 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 4.4969 -1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.0998 -0.8856 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8693 -1.9480 -0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1189 0.2472 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5954 -1.1438 0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7713 0.9093 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0865 1.9958 -0.1937 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1155 1.0775 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 3.2132 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 2.0793 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -0.2649 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 4.2117 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 -1.7504 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 -0.4946 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 3.8088 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 -1.2913 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -2.7766 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 -2.5470 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0100 -3.2222 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.9564 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -2.3559 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 0.1115 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 -0.8787 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 1.2557 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 1.4529 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 0.9467 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 1.5300 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 3.5882 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0149 3.0219 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 5.2365 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 4.1008 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -1.9544 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -2.7248 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 1.2400 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 0.3070 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 -1.0533 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 3.8214 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 -3.9743 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -2.9652 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 -2.4491 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5062 -4.1267 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 20 2 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 27 1 0 0 0 0
10 48 1 0 0 0 0
11 25 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
21 24 1 0 0 0 0
21 26 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
124202099
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
96
27
55
58
83
13
37
12
33
62
39
25
99
108
80
86
81
35
18
28
92
11
49
56
38
89
24
88
51
75
44
47
61
64
46
57
100
2
60
59
4
19
101
69
95
102
91
110
15
22
6
48
68
20
63
70
106
32
36
74
97
90
87
94
43
54
98
85
67
66
105
42
72
53
71
45
73
7
5
9
82
103
76
78
14
104
77
107
10
23
50
41
21
16
111
65
17
3
40
31
52
34
29
8
109
112
93
30
79
26
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 -0.53
11 -0.57
12 0.28
13 0.28
14 0.28
15 0.56
16 0.34
17 0.28
18 0.14
2 -0.36
20 0.66
21 -0.14
22 0.06
23 0.08
24 -0.15
25 0.66
26 -0.15
27 0.08
28 0.08
29 0.28
3 -0.68
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.5
48 0.45
5 -0.68
6 -0.43
7 -0.65
8 -0.57
9 -0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 20 anion
5 6 17 19 22 25 rings
6 1 12 13 14 15 16 rings
6 21 23 24 26 27 28 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
14
> <PUBCHEM_CONFORMER_ID>
07672C7300000001
> <PUBCHEM_MMFF94_ENERGY>
82.5095
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.412
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18123764062555146777
10498660 4 18262790878046605169
10670039 82 18191036801280323636
10871710 139 18335426785531507119
11045515 52 18265893747643295711
11513181 2 18337972176203333836
12156800 1 14571458811480727301
12403259 226 18342458179212457378
12769317 202 17614837414520851181
12788726 201 18188764067405446019
13402501 40 18120097186601932845
1361 2 17547849015657671563
13642711 20 17258496639566949791
13690498 29 18270139971097134278
138480 1 16463889413158341277
13944108 23 16821364870801004476
140371 6 17905332076140833179
14114211 80 17909000811230005265
14117953 113 17979067520152935517
14400156 260 18262500530764798091
14466204 15 17975687295308174770
14955137 171 18117857705608787515
15322687 12 18048875191273033785
15961568 22 17976817915431846748
19611394 137 16960418466146621474
19930381 70 17544479012523936261
20775438 99 17838855405635836613
21860390 5 16608835849315448461
221357 26 18124314904594820669
23227448 37 18340206285104572879
23536364 44 17116932318435670950
23559900 14 17910956060678562426
238 59 17104780567497058581
25019877 29 16263212658569621740
26353 1 17839993546300024303
3298306 158 17833547895193775741
350125 39 18340779177780969955
508706 21 18411129208669859472
7399639 24 17984971846307471696
7808743 9 18334581209323721764
> <PUBCHEM_SHAPE_MULTIPOLES>
532.24
9.6
6.41
1.13
5.57
2.56
0.21
0.15
-2.19
-6.84
-1.91
0.41
0.53
1.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.892
> <PUBCHEM_SHAPE_VOLUME>
294.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$