137614
-OEChem-12282219363D
28 27 0 0 0 0 0 0 0999 V2000
-0.5431 0.2907 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 0.1862 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 -0.1183 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 0.7247 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 0.0440 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 -1.5589 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 0.7088 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 0.7668 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -1.4366 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 0.3927 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -0.3297 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 1.3233 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 -0.8502 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 0.7557 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 1.8038 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -2.1973 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -1.6830 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -1.9502 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 1.7409 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 1.8424 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 0.6367 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.3699 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2986 -1.6361 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 -1.9095 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9597 -1.9271 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8761 1.1983 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0423 0.3303 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5878 -0.5324 -0.6465 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 11 1 0 0 0 0
1 12 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 3 0 0 0
4 5 2 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
137614
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
2
6
16
10
23
21
18
15
7
5
8
20
1
9
19
4
11
17
22
13
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
15 0.15
19 0.15
2 0.14
3 -0.28
4 -0.29
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 6 hydrophobe
3 5 8 9 hydrophobe
4 1 2 3 4 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0002198E00000003
> <PUBCHEM_MMFF94_ENERGY>
7.8343
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18202002126989236497
12500047 106 18341325673429635434
12932764 1 18340778129518558600
14123238 8 18260831514076920205
14144814 61 18411986831876178145
14325111 11 18411139142749776066
15775835 57 18411702097151262442
17834076 25 18272934929327405196
190213 19 17676210160639081489
1986462 14 8790618012800405040
20279233 1 17561091318848791566
20528008 55 18273492377269360889
20645477 70 18338234864861520910
22485316 2 18409163320428528650
23402539 116 18272643537851632525
3248919 1 17531251711505836342
42 15 18187649080862386873
449060 50 18408605885345172636
58051976 100 18336548317198368063
581208 293 18187363238326059194
69090 78 18411415107700326879
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.15
1.26
0.73
0.71
0.55
-0.02
-1.04
0.5
-0.19
0
-0.03
-0.02
-0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
375.895
> <PUBCHEM_SHAPE_VOLUME>
132.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$