25202625
-OEChem-03232317393D
76 79 0 1 0 0 0 0 0999 V2000
-6.9545 -1.9658 0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4396 1.4671 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 0.6530 -0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1360 1.5740 -0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4142 1.6935 0.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8590 -0.9595 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2325 0.9213 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -0.2767 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 0.1206 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9154 -0.2353 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 2.7557 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 2.7921 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 -1.0361 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 1.7112 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 0.9927 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4045 -0.4860 -0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2302 -1.7226 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.1663 0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7568 -0.2192 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 -1.2905 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6312 -2.3256 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -1.9746 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 0.4372 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4898 0.5859 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 2.3165 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 0.2274 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -0.5433 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 -1.6707 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3692 -2.2977 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6480 -2.4107 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 1.9613 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 2.1653 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 0.7866 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.3733 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -0.9435 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 2.6456 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 3.6938 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 3.7804 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6429 2.5986 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7059 -1.3935 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1124 -1.9229 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 2.6281 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 2.0267 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 1.7641 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.3884 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 -1.1534 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1535 -1.0442 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -2.5444 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 0.4570 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 0.3593 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -0.6513 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3745 -1.0657 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7967 -0.6160 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 -3.1455 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 -2.7948 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -2.4341 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -2.7930 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -1.5106 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 0.9812 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -0.5530 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4856 0.1313 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3608 1.1479 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6521 3.0914 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 2.7844 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 1.9628 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9678 -0.2488 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5011 1.1990 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1287 -2.4434 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1344 2.1342 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9150 -0.1053 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4290 -2.3414 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0168 -3.3167 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2906 -1.7385 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2569 -3.4264 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6903 -2.4817 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -1.9400 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 68 1 0 0 0 0
2 24 1 0 0 0 0
2 69 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
25202625
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
112
40
88
70
106
27
17
82
73
99
111
14
63
102
83
51
90
84
81
91
71
98
3
22
18
101
115
100
129
110
29
43
32
45
62
44
72
87
15
114
103
42
78
108
105
39
30
58
54
75
118
68
125
66
85
95
25
65
80
96
89
5
24
50
2
46
119
59
121
20
130
74
109
57
9
23
16
67
116
69
124
128
37
41
38
49
8
92
76
11
97
4
33
55
104
35
113
48
56
117
61
53
21
120
10
127
86
79
47
36
123
7
64
122
126
19
13
6
107
77
34
52
93
26
94
12
28
31
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
13 0.14
14 0.14
2 -0.68
20 0.28
24 0.28
26 0.14
27 -0.29
28 -0.28
29 0.14
30 0.14
4 0.14
6 0.14
68 0.4
69 0.4
7 -0.28
70 0.15
8 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
3 28 29 30 hydrophobe
4 18 23 26 27 hydrophobe
5 3 4 5 11 12 rings
6 3 4 7 8 10 13 rings
6 6 7 8 9 14 15 rings
6 6 9 16 17 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
1
> <PUBCHEM_CONFORMER_ID>
01808FC100000001
> <PUBCHEM_MMFF94_ENERGY>
85.9256
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.003
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18411427220040760596
10930396 42 13110669498964411742
11273773 46 18337390431699936150
11456790 92 17489319611573900723
11524674 6 17775565351119032735
117089 54 17461456994124609891
12166972 35 17894917334788828628
12236239 1 15791718729015138005
12760667 363 18201717328335527796
13673619 4 18413108347555321860
13685833 64 18342176666171650576
13782708 43 18336825406654837978
13914758 101 17346601841697709464
14202776 33 15574986213730394791
14294032 229 17096637704904903285
14341114 176 18341330105873211089
14420673 8 18335703858003443035
14444916 359 18113623356901091075
14856354 85 16950286234795160707
14955137 171 18338517546486658289
15064986 96 18131362886447088695
15131766 46 16412636138492628752
15183329 4 16805606950252052646
15230672 131 18041832918223638898
15352257 5 18333450924482181722
15510800 12 18201446814527255638
17980427 23 12247669483674394304
18335252 98 18336266830138582440
20105231 36 17603592915230284019
20511986 3 13829860075639574293
21033648 29 18130495449176766873
21033650 10 17168427043395181388
21130935 74 18058727047343520322
21150785 3 15864074265387823294
21267235 1 17822294643429771531
21279426 13 18335129887222066264
21365058 113 17967818288051657060
21682296 61 18413672426293740826
21781051 124 17821734952961162474
22223350 30 17415827240323577554
23522609 53 18120405200123900788
23559900 14 18334288812593440980
23569917 315 18341332301509367831
23569943 247 18202278061706854494
3004659 81 18040152925297569236
335352 9 18113613487651053605
3383291 50 18341608201502249370
34797466 226 17386005139509745548
3633792 109 15984831381177765709
4107672 100 17458622259641832053
437815 12 18412546522028777016
439807 62 18187927232268127178
444769 64 18273211997789230215
44880168 125 18272078426996969838
465052 167 18272090513757204932
5104073 3 17059208323039230890
5265222 85 17749398117360964142
5470011 282 17968104123395534414
59755656 215 18259700095021447650
9896288 288 18057609754794167681
> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
20.64
2.92
1.38
23.24
0.3
-0.12
-15.37
-0.47
1.79
0.63
0.19
-0.12
2.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.765
> <PUBCHEM_SHAPE_VOLUME>
343.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$