137244
-OEChem-12282221133D
23 24 0 0 0 0 0 0 0999 V2000
-0.1189 -1.7267 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -0.0074 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 0.5875 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 0.3627 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 0.9600 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 -0.7856 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 -1.3253 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 1.5428 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 0.6078 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 -1.1551 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 1.1451 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -0.2056 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -0.4277 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 1.2615 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 2.0107 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 -2.1327 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 2.6028 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 1.4237 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 0.8768 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -0.2875 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -2.2070 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 1.8860 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2327 -0.5248 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
137244
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
4 0.14
5 -0.15
6 0.31
7 0.16
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 2 3 5 6 7 rings
6 3 6 8 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0002181C00000001
> <PUBCHEM_MMFF94_ENERGY>
30.9361
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.328
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408045095612523629
10608611 8 18336827592940949649
11206711 2 18193285095725137093
11471102 20 18411134714612139773
11543360 7 15697713813123426689
12932764 1 17530959194020547203
13380535 76 18412262847997201034
13571099 22 18342741801598806918
13897977 150 18340206392146549689
13922767 16 18410568466271645096
14144814 61 18413113844195472273
14251717 144 18341608188052085023
14325111 11 18411140263873455409
14897335 6 18341326785936791920
14911166 2 18411987935946491502
14993402 34 18342740697697285878
15775835 57 18335425694172029092
16945 1 18412271609756585914
17844478 74 18040727965130358681
18186145 218 18413112736310142061
193761 8 17763746889636242473
20201158 50 18413110537165580134
20645476 183 17750815400560152126
20645477 70 18340484457351971631
21501502 16 18267021837392329758
23235685 24 18411696599413723569
23402539 116 18059849528509077956
23402655 69 18342731884973306677
23552423 10 18190746521250857738
23559900 14 18200605817076042420
25 1 18335417916223580901
2748010 2 18268156541939866186
528886 8 18411697703367907898
53812653 166 18342455984594971432
63268167 104 18412831282544420041
7364860 26 18271808978424488346
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.58
1.58
0.72
2.62
0.21
-0.05
-1.24
-0.92
-0.51
0.01
0.32
-0.06
0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
523.452
> <PUBCHEM_SHAPE_VOLUME>
132.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$