86895
-OEChem-10012102433D
37 38 0 1 0 0 0 0 0999 V2000
1.0411 0.2563 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9077 -0.7286 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 1.6225 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -0.1122 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 1.3854 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 0.1662 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 0.0852 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -2.1887 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.7482 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 1.2538 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -1.0020 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 1.1727 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 -1.0832 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 0.0041 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 -0.0832 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 2.4248 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2915 1.9636 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -0.3075 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 -0.5343 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 1.9691 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.6954 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 0.1659 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 0.8584 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -0.8813 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -2.7450 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 -2.2676 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 -2.7124 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 0.2501 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1376 -1.3559 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -1.1847 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 2.1952 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 -1.8569 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 2.0273 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 -1.9980 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 0.8995 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 -0.4726 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -0.7417 0.4100 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 6 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
86895
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
31 0.15
32 0.15
33 0.15
34 0.15
6 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 1 2 3 4 5 rings
6 6 10 11 12 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
0001536F00000001
> <PUBCHEM_MMFF94_ENERGY>
59.8094
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601465713282637
107287 299 18060142080227329524
11471102 20 18412544327168483349
12616999 72 17275389815114310079
13380535 76 18334574676446141778
13538477 17 17312818312200517019
14115302 16 17095249145876771019
15219456 202 18411140268015383433
15375358 24 18335418006381029241
15375462 6 18408885131054313917
15775835 57 17385720296582036849
16945 1 18337402590477804072
18186145 218 18340489946251441549
200 152 17846779607069071541
20201158 50 18412830178769577159
20279233 1 18334861631985666867
20361792 2 15769775732177513200
20559304 39 17677597701236990361
20645476 183 16588026827266456987
20645477 70 18273215275002180007
20671657 53 18126860291651778126
21501502 16 18270405966615615817
21730867 7 18130790083241902508
22802520 49 18262249828126236051
23402539 116 18261382399182279694
23402655 69 18342172246323593445
23557571 272 18116448118062507507
23559900 14 18335417959236726258
2748010 2 17903646520003143649
3060560 45 18412544344706860700
4047638 21 18114183055326398120
474 4 16516259568390494708
528886 8 18339922718362737960
58051976 378 18341047497008907245
69090 78 18411696608510164367
7364860 26 18335978684275853530
77492 1 14620798210260322345
8030462 33 17022901207823309529
9709674 26 18409172108132531103
> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.27
1.66
1.22
5.34
0.2
0.1
-0.26
-0.95
-0.82
-0.06
-0.62
0.17
0.39
> <PUBCHEM_SHAPE_SELFOVERLAP>
646.125
> <PUBCHEM_SHAPE_VOLUME>
173.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$