44257483
-OEChem-03252307283D
45 48 0 1 0 0 0 0 0999 V2000
1.8741 -1.9820 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 0.2877 -1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 -1.3299 -2.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -1.4610 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 1.5649 2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 -0.8149 -1.6089 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9472 -1.9642 -0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1775 0.0014 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 -0.1290 -2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -1.8363 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4533 -0.7390 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 -0.7275 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.5871 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.2781 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 -2.8249 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2464 -0.2499 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 -1.5739 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 -2.6950 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 0.6233 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 1.7983 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7650 1.0381 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 1.8484 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 3.0262 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 4.2114 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4510 3.2368 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -2.9323 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 0.7612 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -0.7819 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 1.8642 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -1.9467 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 -3.6986 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -0.8449 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 -3.4731 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 0.7452 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 0.4627 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 2.8006 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9025 1.7550 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 -2.2384 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8146 2.4623 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 4.0117 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 5.0797 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 4.4650 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 2.3558 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 3.6118 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 3.9918 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44257483
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
34
48
11
40
31
19
27
50
25
7
49
30
24
36
20
23
41
32
21
14
6
43
45
46
17
1
9
38
28
4
3
16
10
42
44
13
22
47
26
8
39
2
15
12
18
29
35
33
37
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.28
2 -0.36
20 -0.15
21 0.08
22 -0.29
23 -0.28
24 0.14
25 0.14
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.53
5 -0.53
6 0.42
7 0.42
8 -0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 donor
1 5 donor
3 23 24 25 hydrophobe
5 1 6 7 8 11 rings
6 10 12 13 15 17 18 rings
6 2 6 7 9 10 12 rings
6 8 11 14 16 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <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>
8
> <PUBCHEM_CONFORMER_ID>
02A350CB00000005
> <PUBCHEM_MMFF94_ENERGY>
75.7563
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.214
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17542824947757147605
10670039 82 18336557109366026084
11221954 11 18130222632015451696
11370993 70 18117827816319346937
11595378 159 18041010556413554741
11725454 13 17774139276142381794
12156800 1 15039720957911338504
12633257 1 18042672910921126912
12788726 201 18043551575378125697
12892183 10 18261098699855901074
13083527 12 17262442211469130719
13134695 92 17057814992915026998
13140716 1 17977387457890587449
13294875 104 17688879635388650327
13544653 18 14201663287294686982
13965767 371 17461996566501680129
14081887 123 18335987549056495947
14178342 30 18113904827434763979
14223421 5 18411709763614982479
14466204 15 17689144613622992994
17974551 9 18118663466678565722
17980427 23 17697604647282864951
18981168 100 18058743402578665112
20510252 161 18336281097444803411
20567600 299 16317225561472442701
20715895 44 17823405029936002869
20775530 9 10881988041870025888
21591340 35 17406836176723196825
21756936 100 17981036737806459520
22749437 52 18266451006174381481
23557571 272 18337971072386116911
23559900 14 18338814337342951919
238 59 16916499229799071916
25222932 49 15219279969141165521
3187 122 18335416937055979409
35225 105 17901063604149870793
3886686 26 17753593664279782883
392239 28 17684089458690911192
469060 322 17557403668639940591
6049 1 18128840576127353111
7097593 13 17895740830032032202
7808743 9 18189921749996484684
81228 2 18191049892260844373
90316 7 18193274328352811171
9981440 41 17985235574273567456
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
7.02
4.06
1.93
2.28
2.86
-0.54
3
3.6
-3.91
1.01
1.33
0
1.78
> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.396
> <PUBCHEM_SHAPE_VOLUME>
258.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$