37786
-OEChem-10191916353D
33 38 0 1 0 0 0 0 0999 V2000
1.7695 3.2656 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 2.3277 -0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 2.0402 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1532 1.3790 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 0.6921 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 0.0108 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6072 -0.3269 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -0.9893 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 1.7489 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 -1.6676 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 0.3693 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -0.5939 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 0.7862 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 -2.3301 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -2.6615 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 -1.9666 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -0.9539 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -1.5073 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 1.1953 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 -1.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 0.2667 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 2.1895 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 2.0279 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 2.7997 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7017 1.1378 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 -3.1588 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -3.7120 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 -2.9969 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 -1.2066 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 -2.5784 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 2.2512 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -1.8168 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 0.5994 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
37786
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
11 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.08
20 -0.15
21 -0.15
22 0.1
23 0.1
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.08
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.03
5 -0.03
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
6 12 13 18 19 20 21 rings
6 4 6 8 9 12 13 rings
6 5 7 10 11 16 17 rings
6 6 7 8 10 14 15 rings
7 1 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000939A00000001
> <PUBCHEM_MMFF94_ENERGY>
115.8077
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.547
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122907521258892030
10616163 171 18194686097109409271
10967382 1 18410855425984870182
1100329 8 18338795740382440634
11471102 20 18411133628143682399
11680986 33 18263369263975364387
12011746 2 18410014321111911606
12035758 1 18411409636080550640
12236239 1 17775565347598829599
12403259 226 18408317774596529941
12553582 1 18337664196598186767
13140716 1 18049716610099909970
138480 1 18410856555614308840
13862211 1 18410005507712822094
14178342 30 18268422430633637256
14223421 5 18335983168268968763
14790565 3 18337400456069702700
14866123 147 17189824450162239682
15042514 8 17905321832643819042
15196674 1 18410573972266562242
15230672 131 13002294606782033099
15442244 35 18411983524978239481
15536298 74 18343020012310714761
1601671 61 18411421674478306650
16945 1 18339073921208581174
17357779 13 18188192235470024549
17492 89 18339079427410344007
17804303 29 18409733949820463533
1813 80 17385444314789474436
19591789 44 18338797801993311286
200 152 18131344207580836503
20028762 73 18201995581776466199
20645477 70 18262793081728733933
20905425 154 17979072687330921262
21197605 99 18050577536685712227
21267235 1 18410865329968743990
21421861 104 17608650513793204370
221490 88 18335990864729232443
22182313 1 18264468655623929796
23184049 59 18413107272837467390
2334 1 17545881989492905686
23366157 5 18040997409745619052
23402539 116 18341603794374803542
23558518 356 17829322837038488522
23559900 14 18411694391964232737
2748010 2 18339069377170072884
335352 9 18338517426680728861
34934 24 18264764359922049047
350125 39 18410296934355474493
5104073 3 18411418388780989811
5939293 188 18411978066238193600
6443956 14 18410577253722251548
7364860 26 18412545448170836784
9709674 26 18336549421100116355
9981440 41 17546157962379614792
> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
7.94
3.02
0.66
4.47
0.65
0
-1.35
-0.56
-1.48
0.11
-0.05
0.07
0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.655
> <PUBCHEM_SHAPE_VOLUME>
216.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$