10403706
-OEChem-03242316183D
39 41 0 0 0 0 0 0 0999 V2000
0.6875 -1.2651 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 2.9298 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -2.5680 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.8276 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -0.9107 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.7942 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 0.3759 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 0.7472 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1161 0.9392 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5026 -0.6184 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 -0.3232 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 1.5783 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 -1.2229 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -0.5707 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9851 2.0412 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -0.3775 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 0.9987 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 0.5392 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 1.8232 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 3.7288 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -3.4142 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 -1.5981 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -2.7990 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6055 3.0467 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 2.6774 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 1.2325 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 3.6784 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 3.4092 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 4.7660 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -3.6137 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 -4.3654 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -2.9797 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6637 1.2426 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -1.2279 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 -1.4338 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -2.6730 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -3.5722 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -3.2700 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -2.3592 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10403706
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 0.14
11 0.14
12 0.08
13 0.08
14 0.08
15 -0.15
16 0.08
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.28
24 0.15
25 0.15
26 0.45
3 -0.36
33 0.45
4 -0.36
5 -0.36
6 -0.53
7 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 9 10 11 rings
6 8 10 12 13 16 17 rings
6 9 11 14 15 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
13
> <PUBCHEM_CONFORMER_ID>
009EBF7A00000001
> <PUBCHEM_MMFF94_ENERGY>
91.2687
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.957
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18270962461544252370
10411042 1 17906737251621777154
10616163 171 18340491170211905190
10693767 8 18057581314164533127
10967382 1 18339080505071679530
1100329 8 17689434884729694378
11680986 33 17908418409543169681
12173636 292 18265332815564751252
12403259 226 18340763758658544296
12553582 1 18338230578325592146
12788726 201 18409441483932720058
13140716 1 18195809802388112808
13583140 156 16877937286838516913
138480 1 15672668695011323197
14178342 30 18337658790004397402
14223421 5 18411980269593450112
14790565 3 18053392002689584649
15196674 1 18412546478946910208
15442244 35 18338798888756823458
16945 1 18410012143605664296
17492 89 18340487768239493894
19591789 44 18049445846470870442
200 152 17917148402517291799
20510252 161 18342460300799746585
20739085 24 18193025706161352537
21029758 11 18270676597380217625
21267235 1 18340215188165777366
21421861 104 18042118770314927738
21501502 16 18341334413761857840
2334 1 17907300201690366048
23402539 116 18343297098242240871
23557571 272 18201167632319074180
23558518 356 18263370200209565529
23559900 14 18267580406695588528
238 59 16526910198184523605
2748010 2 18125438871776481300
2871803 45 18411135883302186702
335352 9 18195811764813412861
34934 24 18268142235324909342
350125 39 18193281788547746672
5104073 3 18341051834878306762
81228 2 18411143562487596689
8809292 202 18264491856799775466
9709674 26 18342184370852928110
> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
7.9
3.85
0.75
2.37
0.29
-0.04
-1.74
-0.91
-1.13
0.22
-0.27
-0.08
-0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
954.724
> <PUBCHEM_SHAPE_VOLUME>
236.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$