156530
-OEChem-12282222023D
32 35 0 0 0 0 0 0 0999 V2000
-0.2113 0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 -0.9644 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -1.3152 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 -2.2480 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 2.5726 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -2.4210 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 2.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -1.4724 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 0.9256 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -1.9411 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 0.7285 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 -0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 2.6251 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -3.1464 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 3.5846 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2840 -3.4329 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 3.2821 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 -2.4650 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 1.7783 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -2.5549 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4581 -1.6907 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 -2.5544 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 1.7962 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 0.3024 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 0.3020 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 -0.4941 -0.0001 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
1 4 2 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
156530
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 0.14
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
32 0.15
5 -0.14
8 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 6 10 12 rings
6 1 2 4 7 11 13 rings
6 1 3 4 5 8 9 rings
6 2 6 7 14 15 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0002637200000001
> <PUBCHEM_MMFF94_ENERGY>
66.4576
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.429
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410846681421113883
10608611 8 18410290345553583745
10863032 1 18412826897361672563
10967382 1 18338798909788509222
11132069 177 18410568474782309072
11471102 20 18410288090943660333
11680986 33 18120657099917764019
12011746 2 18410575046029518132
13132413 78 18412545422411537277
13140716 1 18410853261110187913
13221675 6 18410575076083739299
13897977 150 18410290320137103941
14790565 3 18337968877479208076
15042514 8 16247156966435987707
15196674 1 18410856589894529666
15230672 131 13362864060432822931
15442244 35 18411418431561733371
15536298 74 18343019999346659048
16945 1 18122344571125252162
193761 8 17906172106991983590
19591789 44 18338518658904163491
200 152 18059567014740787671
20510252 161 18272089413586473736
20905425 154 17980762632365550246
21267235 1 18338807727372348066
21421861 104 17825667742354018211
21501502 16 18338237179764023125
221490 88 18264213676094642323
2334 1 18410856598305057734
23402539 116 18342448249422311206
23419403 2 16113374340033767248
23463225 33 18408603647677546468
23559900 14 18343023320469780412
238 59 17757505808592729549
2748010 2 18410854369253948004
335352 9 18338797814550639734
34934 24 18410285883077152027
350125 39 18265621068516513929
5104073 3 18410854390792127834
53812653 166 18413668015314822760
5939293 188 18412541028950176088
7364860 26 18341894077959718180
7832392 63 18413105073919771847
8809292 202 18261116274545506435
9709674 26 18411142475666062030
> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
6.3
2.86
0.62
1.56
0.07
0
-0.35
0
-0.11
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
858.024
> <PUBCHEM_SHAPE_VOLUME>
174.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$