5538
-OEChem-09292103343D
50 50 0 0 0 0 0 0 0999 V2000
7.9771 1.3605 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 -0.1979 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -0.8278 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 -0.1446 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 1.3333 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 0.0349 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2937 2.0538 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 1.3313 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0440 -2.2043 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5692 -1.0620 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -0.6272 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 2.2290 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 -0.0282 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -0.6280 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -2.0591 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 0.0154 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -0.4842 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 0.2676 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 -0.1366 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2796 -1.5474 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9399 0.7689 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4036 0.5527 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0140 -0.6424 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6796 -0.2503 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8986 1.4761 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2337 1.7732 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 3.0492 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 2.2065 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -2.0954 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 -2.8651 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 -2.7302 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 -1.6103 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 -1.6522 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -0.1195 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -1.6384 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 1.6874 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 2.8562 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 2.8978 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 0.9745 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -2.1365 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -2.5078 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -2.7083 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 1.0471 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 -1.4958 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 1.2885 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 -1.6876 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 -1.8283 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -2.2676 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 1.7560 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9535 1.2662 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 50 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 3 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 3 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 3 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 3 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5538
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
8
7
6
4
3
11
10
2
16
15
14
5
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.14
22 0.71
3 0.14
35 0.15
39 0.15
43 0.15
44 0.15
45 0.15
49 0.15
50 0.5
6 -0.14
7 0.14
8 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 1 2 22 anion
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000015A200000001
> <PUBCHEM_MMFF94_ENERGY>
57.506
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408041805625286114
10299344 5 16732702749319027312
10369192 42 18060137639210216085
10411042 1 18048599511473347115
11315181 36 17095245847600227043
12091667 2 18408603677768886191
125118 31 18411139152194987144
12596602 18 18186516584260298544
13073987 5 18114458964363083922
13288520 33 9007054669695188511
13403585 85 18334012783218296421
13964095 4 11743843559832487728
14251764 18 18040433296172194750
14844126 61 17749682899905943227
14849402 71 17459482207248936444
14933364 13 18411700980791990436
15183329 4 13398631636758458276
15461852 350 17775559862825366501
15716309 27 14634868652208420552
17093844 174 18408884044997202769
17780758 139 17167867474271462427
17844677 252 18409174306949753124
18006028 8 11818994084749090758
18927931 339 18114188544991103599
19377110 9 16805597049893460672
19489759 90 17676488350050115833
20281389 69 18412542124688965640
21033648 29 18271794744348871608
23402539 116 17967814959926112487
4073 2 18187372038472027666
5104073 3 18115306661609922522
5758199 1 17748545948783970546
59682541 35 18410014372772968555
636775 72 18270963441293785577
9953998 17 18333733511897444761
> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
22.91
1.98
1.03
39.07
0.1
0.29
5.41
5.11
-2.55
-0.38
-0.65
-0.02
1.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
887.124
> <PUBCHEM_SHAPE_VOLUME>
258.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$