73157206
-OEChem-03232319503D
56 60 0 1 0 0 0 0 0999 V2000
-3.2417 1.3549 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.2230 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -1.0511 0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 0.3482 -2.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 -2.2355 -0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -1.3696 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2975 1.6769 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 2.9445 0.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 -2.0601 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5370 0.0840 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 -3.4348 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 3.7424 0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2751 -2.6375 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6662 -0.9560 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3673 0.3812 -0.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3943 -1.0601 -1.3042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3802 1.5586 -0.6124 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4986 0.1718 -1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0164 2.8834 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 0.7887 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 0.5735 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 0.0156 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -0.2664 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 1.9406 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 2.1562 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -1.6277 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -1.6334 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 2.7357 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 0.2916 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 -2.2393 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 2.5466 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3043 -0.4816 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -2.4286 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 -1.8492 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -1.6593 3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 0.5727 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 -1.7972 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 0.5398 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -1.1338 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 1.6530 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 0.0919 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 2.8863 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 3.7025 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 3.0977 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 -0.3810 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -2.9933 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 3.8029 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 -3.4959 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 -2.2531 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 -2.1219 3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6022 -0.6403 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 3.8618 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9937 -3.5542 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2783 -0.2417 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 1.3591 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1104 0.9955 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 26 2 0 0 0 0
10 32 1 0 0 0 0
10 36 1 0 0 0 0
11 30 2 0 0 0 0
12 31 2 0 0 0 0
13 34 1 0 0 0 0
13 53 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 28 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
26 35 1 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 48 1 0 0 0 0
35 49 1 0 0 0 0
35 50 1 0 0 0 0
35 51 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
73157206
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
119
103
74
128
54
133
63
84
127
73
93
32
104
70
134
78
16
94
118
80
114
120
135
137
130
49
95
86
48
5
132
79
129
91
72
61
138
24
131
65
81
139
60
107
22
99
10
105
98
141
75
76
55
71
17
108
53
85
35
39
102
90
19
69
140
66
92
20
123
50
77
47
121
110
67
109
6
45
36
43
62
38
42
136
46
122
106
111
9
58
125
33
97
26
28
7
21
56
14
15
40
112
18
23
101
8
64
34
52
100
89
88
59
116
11
37
126
115
83
113
44
41
68
57
96
30
2
29
87
3
4
31
82
25
124
12
13
27
51
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.56
10 -0.36
11 -0.57
12 -0.57
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
2 -0.36
20 0.08
22 0.08
24 0.09
25 0.08
26 0.66
27 0.09
28 -0.15
29 0.08
3 -0.43
30 0.63
31 0.63
32 0.08
33 -0.15
34 0.08
35 0.06
36 0.28
4 -0.68
45 0.4
46 0.4
47 0.15
48 0.15
5 -0.68
52 0.45
53 0.45
6 -0.23
7 -0.23
8 -0.53
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 donor
1 9 acceptor
6 1 14 15 16 17 18 rings
6 20 21 22 24 25 28 rings
6 23 27 29 32 33 34 rings
6 6 21 22 23 27 30 rings
6 7 21 23 24 29 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
36
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
17
> <PUBCHEM_CONFORMER_ID>
045C4A5600000001
> <PUBCHEM_MMFF94_ENERGY>
139.9042
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.452
> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18041853938637507388
11135609 12 18187377536293585873
11135609 187 18411133663279471792
11488393 25 17630055853814336310
11578080 2 14058160544649568662
12166972 35 18113904815177402294
12422481 6 17345771680459247949
12788726 201 17345748569462378689
13402501 40 18334579057561073875
13782708 43 17967248689620320626
13811026 1 18335697230790024450
14790565 3 17691119766088260032
14840074 17 17846778494482995662
15081414 286 18201166481452656462
15183329 4 18342733018359129244
15361156 5 18261109695161992061
15510800 12 17315365971533447795
15927050 60 17912353540606149668
17844677 252 18413671322640302093
18608769 82 18189341328000032234
18681886 176 18200579333742958818
20028762 73 17988634169511722334
20721686 56 18411694383505971927
21033650 10 16660641813554521549
21623969 137 18410300232531733403
2260408 40 17131570352817230086
23559900 14 18342162354639689080
24771293 8 17917137417083121696
24771750 20 17974864062353810596
25223398 141 17603596247972385491
25269216 80 16515984630580751171
3004659 81 18336255748389579980
3178227 256 18411707616637951386
335352 9 18270674268832827484
350125 39 18412823582248690044
354706 132 17604717646652613023
4015057 19 18269817810237989549
4073 2 18113903723601736851
4093350 32 16630536176380104008
460360 51 18271542905005432821
46194498 28 17967248728565293988
484989 97 18337116679343500830
5104073 3 18409725136584638993
57307002 85 17895210920940486779
59755656 215 18341890775757556980
6009941 240 18041277665241384783
> <PUBCHEM_SHAPE_MULTIPOLES>
664.56
16.19
3.71
1.47
2.14
0.99
0.68
-4.42
-0.88
0.94
0.56
-3.2
-0.5
2.96
> <PUBCHEM_SHAPE_SELFOVERLAP>
1478.463
> <PUBCHEM_SHAPE_VOLUME>
350.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$