54210762
-OEChem-09042105043D
23 24 0 0 0 0 0 0 0999 V2000
0.0042 -1.9465 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 1.4921 0.2913 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 1.4874 -0.3117 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -0.7435 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 -0.7706 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -0.1978 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 -0.2057 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -0.8791 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1959 -0.8793 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 -0.0020 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 0.0063 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 1.3159 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 1.3228 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 0.0315 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -1.2858 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 0.0061 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0793 -1.3196 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -1.9543 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 -1.9550 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -0.3216 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 -0.3063 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 2.1838 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3465 2.1960 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
54210762
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
78
22
15
62
37
34
25
51
8
21
40
2
63
6
76
18
29
49
11
58
14
23
13
19
74
53
32
61
52
46
75
33
55
10
38
56
27
71
64
54
77
24
65
26
50
47
60
7
17
16
45
70
20
68
30
31
73
1
66
12
36
72
35
44
4
42
28
67
59
48
41
5
57
39
69
9
43
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 -0.15
11 -0.15
12 -0.11
13 -0.11
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.08
4 0.41
5 0.41
6 -0.14
7 -0.14
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 2 6 8 10 12 rings
5 3 7 9 11 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
033B30CA00000003
> <PUBCHEM_MMFF94_ENERGY>
13.1262
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149
> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18335984190202192404
11132069 177 18260830384400437725
11615756 56 18410862057203515013
12006461 19 9078820888503497069
12077114 3 18335142033099195250
12119455 92 18411129230113151654
12162725 195 18410579482709739429
124424 183 18186805768508145674
128620 24 15697999638891159789
13922767 16 18410011031303956684
15375462 189 9799692580045975004
15775835 57 18410856563934769862
17802600 8 18410570690911853408
17834072 14 18410573985162383909
18186145 218 18201453444906700942
18511873 20 15647057079043244783
19107657 47 17967248693608916672
192875 21 18113617910845318077
200 152 17704069581905392393
20201158 50 18413112736093896657
20281407 28 9367348123856672623
20300324 65 18272928332748073565
20671657 53 17269492940892121566
20871999 31 17774425158483486791
21150785 3 11959738214115791288
21524375 3 18410856563945722126
21713013 43 11240009948790789984
22096605 113 18272933821083353138
23402539 116 18411973685245081287
23402655 69 18202565068442452572
23557571 272 18271535285691050295
23559900 14 18342456994060271090
265663 24 18410568491888643338
305870 269 18187082797930448179
328317 168 18413102879344230653
351380 180 18410569582910348960
4028521 119 18335134259477590381
449060 23 11671776053258025379
53428517 58 17561363989052919887
548570 60 18410570686616866625
57812782 119 18410576188469699970
6333272 397 18410576214281909714
69090 78 18412542136819655895
7364860 26 18121499055416462547
83771 10 9511461121472794691
94968 8 9439400229237509180
> <PUBCHEM_SHAPE_MULTIPOLES>
279.08
8.45
1.82
0.91
0.01
0.08
0
2.46
-0.03
-0.01
0.01
-0.01
-0.09
0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
542.554
> <PUBCHEM_SHAPE_VOLUME>
169.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$