548927
-OEChem-10012102583D
30 29 0 1 0 0 0 0 0999 V2000
-2.4501 0.3597 1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 1.6520 0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 -0.6124 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 -0.3899 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4002 0.6884 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8942 0.4094 0.7569 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6665 -1.7402 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 0.3277 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -0.4111 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 0.1437 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 1.1681 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -1.5956 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -1.2674 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.1404 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.2848 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 1.3261 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -0.1020 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 -1.6045 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -2.3796 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 -2.2760 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.0875 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 1.2750 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 1.1488 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 -0.4750 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 0.1948 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 1.4527 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 -2.0017 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -2.1879 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 1.6041 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 1.4323 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
548927
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
62
22
67
5
71
37
65
64
73
77
76
51
23
30
40
57
3
48
58
32
70
43
55
66
20
50
14
49
46
68
13
52
36
75
63
79
54
78
69
27
4
29
38
59
35
72
15
34
16
60
21
74
9
2
31
41
24
11
12
28
26
61
56
18
33
6
53
45
7
19
47
10
17
42
39
1
25
44
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.14
11 -0.3
12 -0.3
2 -0.68
21 0.15
22 0.4
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
4 0.42
6 0.42
8 -0.29
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
1 2 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
0008603F00000008
> <PUBCHEM_MMFF94_ENERGY>
20.2163
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17895476925376197534
12716758 59 18260542308132722603
12932741 1 18412541032965308673
12932764 1 18334582355699941459
13296908 3 18273215326103755379
17357990 137 16226041167841282180
18186145 218 18342745117234457666
20201158 50 18201434731939972750
20279233 1 18410565206254128890
20645477 56 18259977185026342605
20645477 70 17846776312623629031
20653085 51 17313392179765625605
20711983 171 17386009446596779455
20711985 344 17485388689478454592
20715346 28 18336823181914220985
21524375 3 17243839183528036053
22802520 49 18409726223148021685
230 275 15213587874562721100
23557571 272 18115018722723352465
3248919 1 17489586770458956370
74978 22 18342174449172045003
8030462 33 17131549534920680136
> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.94
1.53
1.37
0.16
0.24
0.03
-0.15
-1.22
0.52
-0.26
-0.49
-0.4
0.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
442.734
> <PUBCHEM_SHAPE_VOLUME>
147.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$