25203343
-OEChem-03232317413D
82 85 0 1 0 0 0 0 0999 V2000
7.5369 -1.0283 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 2.6091 -1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 -0.2130 -0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1807 1.0402 -0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2176 -0.8639 0.2484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4479 0.4025 -0.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0686 0.4606 0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2321 0.7162 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -0.5047 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -1.2988 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 2.0741 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 1.7613 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 0.3007 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9441 -1.6082 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 1.4616 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 1.8253 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -1.8064 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6976 -0.4350 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2413 -0.8161 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 -0.7369 -0.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3782 -2.0432 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -1.6075 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 1.6143 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -0.0647 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 1.6546 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9918 0.4066 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -1.5326 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 -0.3104 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 0.4965 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7123 -0.1385 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4167 -0.3478 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1172 -1.4676 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 0.6336 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 0.9101 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -1.0111 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -2.2380 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 3.1132 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 1.9626 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0861 1.7371 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 2.5492 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -1.9144 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -2.4852 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 2.3893 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 1.0565 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 2.6714 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 2.1914 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.3863 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 -2.7840 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -0.9185 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.1677 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -0.9996 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 -1.7830 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 -0.2988 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5261 -2.5963 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 -2.6983 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 -1.9478 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 -2.5114 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -0.9951 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 1.1045 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 -1.1058 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 0.5694 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1112 0.0725 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0266 2.0414 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 1.5475 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 2.4180 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 1.3482 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 0.6821 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -1.1333 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 -2.3265 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7719 -2.0282 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8437 -1.6444 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 -0.5228 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3489 -1.2746 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7366 0.6824 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3120 1.4832 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5523 0.5608 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0553 0.5758 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3308 -0.6451 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6760 -1.1351 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2887 -1.3452 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0467 -1.8378 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3544 -2.2402 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 71 1 0 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
25203343
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
25
42
24
41
30
43
20
53
22
15
27
16
31
45
6
10
14
17
52
32
34
19
38
3
44
11
51
18
5
56
26
29
21
47
2
40
8
48
49
28
50
33
35
23
7
36
55
58
12
37
13
46
57
39
9
54
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
14 0.14
16 0.14
2 -0.57
20 0.28
23 0.45
4 0.2
5 0.14
59 0.06
71 0.4
8 -0.28
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
3 13 24 25 hydrophobe
3 30 31 32 hydrophobe
5 18 26 28 29 30 hydrophobe
5 3 4 6 11 12 rings
6 3 4 8 9 10 14 rings
6 5 7 13 17 20 21 rings
6 5 7 8 9 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
0180928F00000001
> <PUBCHEM_MMFF94_ENERGY>
115.6975
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.918
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18335988597139364084
10165383 225 18130786794114631304
10190108 129 18408321068863144558
10299344 5 17775283872442887807
11135609 12 18261398896711008195
11181472 205 15123524591829296475
11456790 92 18060133202799201898
11578080 2 16270211977867179066
12236239 1 16415470575935267908
12516196 113 18040433282738894269
13150687 139 8358260366703993569
13224815 77 18261663797835996420
13617811 41 17167583773884546606
13673619 4 17313104168603129957
13685833 64 18333732416574964329
13811026 1 18187082858592337281
14170010 4 18411700997660759709
14251764 18 17846778525343883455
14341114 176 18131067117243599540
14849402 71 18059857320165796673
15131766 46 13971677409289145394
15301273 46 18335700525277554933
15840311 113 18271241720539910365
15849732 13 18412545410296690871
1813 80 17967531251408464660
18608769 82 17894352207091952243
19841028 212 17313941905499419603
20105231 36 18412831269749916502
20554085 129 12751518466230029845
21150785 3 13767927927637650523
21267235 1 18413672391944565020
21403212 168 11887954324471960668
21781051 124 17896055354924750547
22149856 69 18130793321504988305
23559900 14 18129084775220292024
23569943 247 17828483570369796379
24771293 8 17772730875221022760
3178227 256 18342178864693986763
335352 9 18202561791324163045
3383291 50 18187369848698012179
34797466 226 17775570845020072124
350125 39 18202278113124525296
4073 2 18338233872492129370
4093350 32 16487259850254752415
5104073 3 18058159536677883930
9962374 69 18041841844077932479
> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
22.3
2.13
1.53
38.03
0.33
-0.25
-6.01
-8.72
-1.66
0.5
0.5
0.11
0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
1348.88
> <PUBCHEM_SHAPE_VOLUME>
367.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$