9856242
-OEChem-12232223473D
33 33 0 1 0 0 0 0 0999 V2000
0.4094 1.6451 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2540 1.6642 0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 0.9129 -1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -1.7828 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -0.6194 1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -0.3691 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 1.6624 -0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -0.0831 0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4047 -1.4353 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -2.2078 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -1.7267 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 0.5046 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -0.0217 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 0.8639 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 1.0253 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 0.5999 -0.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9818 -0.6324 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 0.3833 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 -1.9398 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -1.3706 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -1.9321 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 -3.2919 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -1.7334 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -2.3307 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9057 -0.2812 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -0.9259 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 1.2752 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 1.9505 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 0.3970 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7205 2.2911 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 2.5100 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 1.9017 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 -2.5747 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9856242
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
60
30
11
26
40
55
48
59
53
35
20
3
32
33
7
25
64
1
58
23
10
28
16
17
8
42
49
56
13
52
38
67
41
57
50
44
15
46
66
39
36
24
65
45
43
61
62
47
54
18
31
5
34
63
4
22
27
6
19
37
12
21
9
51
29
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.3
12 0.57
13 0.06
14 0.66
16 0.33
17 0.66
2 -0.65
3 -0.57
30 0.5
31 0.36
32 0.36
33 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 14 anion
3 4 5 17 anion
5 6 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
009664F200000002
> <PUBCHEM_MMFF94_ENERGY>
26.7484
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.862
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339924938840237799
11405975 8 18189332373119515433
11615757 297 17917714625494385689
12616999 72 18334582356185134108
128620 24 18186522128714975861
13296908 3 18409446943131629815
14289901 80 18408040714904001009
15196674 1 18411134727940374055
17834074 16 18337952294789131167
18186145 218 17676486094933828999
19050596 39 18409726223174168059
19422 9 18410576145704643393
20279233 1 18272083860504794711
20281475 54 18342737412369109611
20645477 70 18270954636024447767
221490 88 18337676317286371242
22485316 2 18410852157678184273
23402539 116 17240755185965325156
23402655 69 18410011009460063117
23557571 272 17676481705535587245
23559900 14 18267580200452918034
5104073 3 18335701611672153521
58051976 378 18337389443250562838
633830 44 17749389230862541211
7364860 26 18271241630566629950
77779 3 18408322159942534493
9709674 26 18334017194007505603
> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
9.53
2.02
0.92
6.94
0.44
-0.03
-0.26
0.38
-0.92
-0.14
-0.17
-0.01
0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
627.386
> <PUBCHEM_SHAPE_VOLUME>
181.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$