7661
-OEChem-10261508133D
28 28 0 0 0 0 0 0 0999 V2000
-2.3953 0.2366 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -1.2139 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -0.2833 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5081 -0.7969 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 1.0783 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -0.7753 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -0.2524 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 1.0078 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -1.1204 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 -0.1149 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 0.7726 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 1.4736 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 -0.6544 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 0.6426 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -1.1134 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -1.6549 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 1.3758 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 1.9008 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 -1.6389 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 0.5895 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 1.6962 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -2.1338 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 -0.0439 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5411 1.6547 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 0.4745 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 2.4852 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4305 -1.3014 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 1.0058 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7661
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
81
53
80
19
49
56
11
82
57
68
37
73
48
47
76
44
74
2
35
41
5
75
6
32
70
78
26
4
72
8
63
51
58
13
30
62
54
65
27
42
52
67
17
39
60
34
64
25
45
36
22
38
77
9
23
79
55
66
61
29
59
14
10
40
43
24
33
28
69
21
7
46
83
16
18
15
12
3
71
31
50
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.66
12 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 0.03
4 0.42
5 0.06
6 -0.18
7 -0.29
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 8 9 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00001DED00000001
> <PUBCHEM_MMFF94_ENERGY>
24.6632
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18060143128573909169
10354089 29 18334580139723617928
10688039 33 17676206840529889149
10912923 1 18409724084338775763
114248 4 12607399992599007397
12107183 9 17689151210713553643
12236239 1 18343862230054969914
13167372 99 18341052896173545881
13167823 11 18410007771107898079
1420 363 15502377811606296051
14251718 22 10809348836340006014
14251764 75 16230018290768452772
14252887 29 16370723699616815490
14341114 176 18187088329800534101
15242439 84 14549017688815461191
17834072 33 18410853304313302039
17834076 25 17846499219178016193
19050596 39 18407758144626350623
20281389 69 18341612594979051449
20645477 70 18335980887921507062
20767249 213 18343864399409138761
212847 35 18273494567934907616
21652331 79 18408040697740456253
23402539 116 17632569457400379421
23402655 69 18340767130640044214
26918003 58 16950006928729221313
300161 21 18411411813412730103
351380 3 11602826808904764737
4047638 21 18261111889974539306
42 15 18186518795804581982
42788 4 18412262831022748379
465052 167 11819285437965940105
5104073 3 18334572490249714498
522135 26 18335138683499490454
542803 24 18343863320507138759
77779 3 18409729586065222870
8272917 22 18341334396888457142
> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
13.44
1.31
0.75
11.63
0.15
-0.01
3.19
-2.44
-0.44
0.01
0.03
-0.02
-0.9
> <PUBCHEM_SHAPE_SELFOVERLAP>
558.606
> <PUBCHEM_SHAPE_VOLUME>
161.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$