92448832
-OEChem-03252316563D
53 56 0 1 0 0 0 0 0999 V2000
0.8884 2.7159 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8137 0.4892 -0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 1.6386 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 4.0026 0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 -0.2348 1.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0043 4.6491 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 -1.8156 0.1223 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.8166 2.6961 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7679 -0.9812 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -3.4231 -2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -5.0565 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 1.6931 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1642 3.1346 -0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6268 1.1476 1.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6646 3.2336 -0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1551 1.3412 0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2133 4.6707 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 0.0879 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -1.3616 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 0.9483 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.4742 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -0.8960 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2756 -2.3323 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 1.3531 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4195 -1.3846 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -2.4267 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 -3.1520 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2848 0.8614 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 -0.5055 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 -3.3407 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 -4.0662 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -4.1604 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 1.0535 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 3.4730 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 1.6632 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 2.6391 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 1.0692 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 5.2176 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 5.2025 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 2.0038 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 3.8352 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 -0.5602 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 5.5735 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 2.0134 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -2.4508 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -1.7950 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -3.0853 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 1.5442 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -4.6983 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 3.1335 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3917 -0.2361 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -2.7807 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 -5.5351 0.8110 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 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 19 2 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
M CHG 1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
92448832
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
81
101
48
31
51
47
98
91
88
74
64
94
29
63
20
40
52
13
58
85
84
97
38
55
83
17
68
6
53
11
103
50
106
5
24
46
104
18
95
99
76
66
89
9
105
71
10
96
60
67
61
59
70
56
45
57
7
12
90
72
4
79
65
92
39
80
28
42
33
43
54
73
3
44
26
86
34
36
100
37
27
62
15
30
35
102
21
75
77
82
25
22
19
14
41
16
87
23
49
8
32
2
78
69
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.09
19 0.85
2 -0.36
20 -0.18
21 0.03
22 0.92
23 0.09
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.68
7 -0.87
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 donor
1 9 donor
6 1 12 13 14 15 16 rings
6 21 22 24 25 28 29 rings
6 23 26 27 30 31 32 rings
6 7 18 19 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
147
> <PUBCHEM_CONFORMER_ID>
0582A84000000001
> <PUBCHEM_MMFF94_ENERGY>
101.112
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.449
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18411418372714085913
10411042 1 18050849922889054099
10940486 97 17831297569055559212
11578080 2 17460298967914380399
12160290 23 17257338252290063331
12422481 6 17838860834448755370
12788726 201 17325779071579957115
13140716 1 18051130586696246283
133893 2 18128560213563100523
13540713 4 18259982640388844797
138480 1 18266740181937438906
14725015 67 18339359661863848434
14790565 3 18049725414878078377
15324884 4 17052151343901320318
15927050 60 18269838777619897895
18681886 176 18194677296732411496
20028762 73 18125435560768348055
20101258 96 17834405518394819619
20600515 1 17411349715109610861
21033648 144 17898275359085026701
21033648 29 17914040160735394128
21049683 271 18264787487951588958
21133410 221 16539829499383528178
21133665 82 18339926017978906502
22311459 1 18195527224517137481
23366157 5 18334859394344901663
23559900 14 18266734697986654571
23598288 3 17185034410887187780
244849 19 17969809461187004547
255183 451 18200033924436306135
3298306 158 18341337789775087790
340366 18 18046067326865952140
3411729 13 18412824685628075891
4017518 198 17987243399456389126
5104073 3 18340217285286166307
5265222 85 18122916592656751564
532947 4 18412552002544235662
5385378 56 18342746221336426257
59755656 215 18410856581573640143
9981440 41 18192712478290904219
> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.52
7.24
1.14
14.85
0.8
-0.23
-1.35
1.17
-10.06
-1.54
-1.05
0.42
1.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1302.493
> <PUBCHEM_SHAPE_VOLUME>
316.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$