150910
-OEChem-11182405393D
45 48 0 1 0 0 0 0 0999 V2000
-4.7014 1.2631 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 -3.0252 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -0.5892 0.2071 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4548 0.5408 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4750 0.7502 -0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3509 -0.6410 -0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9440 0.5543 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2683 1.9087 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 1.8651 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -1.6351 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 0.4302 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -1.0613 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -1.9531 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 -0.8316 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 1.6118 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 1.0609 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 0.8866 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -1.9561 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 1.5649 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 -0.9107 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 0.1667 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -0.6781 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 0.3387 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 -0.5721 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 2.2856 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2268 2.6512 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 1.7151 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 2.8364 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 -2.6217 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 -1.7525 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 -1.4104 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 -1.2941 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 1.4557 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 2.6268 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 2.0262 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 1.1152 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 0.3187 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 1.9040 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 0.8202 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4403 0.1997 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -2.9233 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 2.1220 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 2.0657 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 -1.8952 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 0.0322 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
150910
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.45
12 0.06
13 0.49
14 -0.14
18 -0.14
19 0.14
2 -0.57
20 -0.15
21 -0.29
41 0.15
44 0.15
45 0.15
5 0.06
6 0.06
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 5 10 11 12 rings
6 3 4 5 6 8 9 rings
6 4 6 7 13 14 18 rings
6 7 14 15 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
4
> <PUBCHEM_CONFORMER_ID>
00024D7E00000001
> <PUBCHEM_MMFF94_ENERGY>
60.0797
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.544
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409441501308059939
10411042 1 17186719962345196874
10616163 171 18412547613145655323
10863032 1 18341610434035131050
10967382 1 18411699855204655762
11132069 177 18334296478750835437
11370993 70 18336255765205452292
11578080 2 16953089804150492670
12236239 1 18040155132684016452
12403259 226 18410285892131726008
12403259 415 18335415760161054620
12403814 3 17967250906076379981
12596599 1 17559977530939744367
13140716 1 18409730625584660235
13224815 77 18410290311162040933
13675066 3 18260551133984495832
14223421 5 18339643313243681446
14787075 74 18340763861653110066
14790565 3 18339369655203135592
15163728 17 14906514979063091793
15196674 1 18411982472463280178
15209289 33 18413387661208447283
15536298 74 18343022172974780630
16945 1 18122618358084148738
17349148 13 18113615694647136376
17492 89 18410291372035846354
18186145 218 18411698773009982420
19591789 44 18339641260233963899
19784866 9 18411982420955243489
200 152 18272078414491427839
20028762 73 17914337029244535223
20510252 161 18343866619073852856
20715895 44 18044645400654338077
21033648 29 18336527374975314456
21267235 1 18411708702647667251
21421861 104 18044094544742759994
22854114 111 18408606958975986436
2334 1 18410292548903461615
23402539 116 18201431506440444084
23557571 272 18059582446020562774
23559900 14 18272369772536071866
2748010 2 18409450275683373310
296302 2 16415477164304349556
335352 9 18340206298095145358
34934 24 18342453708531206129
350125 39 18337395950585133828
4340502 62 18339371786207780969
4409770 3 16239548372052486574
474 4 18041286525189217024
5104073 3 18410292514485617482
59755656 215 18410579444287461014
633830 44 18202566155005777804
69090 78 18411133675446500786
7364860 26 18198909102175721326
9709674 26 18341618139639470566
> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.35
2.41
0.98
0.6
0.92
0.42
-1.47
-1.18
-0.07
-0.19
-0.13
-0.36
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
915.646
> <PUBCHEM_SHAPE_VOLUME>
226.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$