21711112
-OEChem-12282221323D
24 24 0 0 0 0 0 0 0999 V2000
1.8136 -1.9017 -0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 -0.3247 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -0.5491 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 -0.4512 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 0.6330 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 -0.3847 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -1.6866 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 0.4514 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 1.9657 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 -0.8243 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 3.0723 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 0.6494 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -1.0571 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 -1.5564 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 0.1531 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 0.6256 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -1.1000 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -0.5562 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -2.5723 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 1.2684 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 2.0553 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 -1.0193 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 4.0177 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 3.0502 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 2 0 0 0 0
4 7 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 19 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
21711112
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
4
3
2
5
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 -0.14
5 0.03
7 0.16
8 -0.15
9 -0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 6 hydrophobe
6 1 4 5 7 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
014B490800000001
> <PUBCHEM_MMFF94_ENERGY>
26.0404
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048882084742633349
10219947 1 18413107272979937675
12423570 1 13337796607523388174
13380536 305 18194692681056734956
14648413 74 18190463951110227905
161256 15 18200315407754498382
16945 1 18337381759554024670
193761 8 17763180237590070350
20871998 22 18199192788918164622
21040471 1 17475791425804259368
21130352 189 18409725149701499277
21524375 3 17550956218428009893
23559900 14 16832064227974692550
241688 4 18194688068256454576
2748010 2 18268415859238397228
29004967 10 18409165502224604778
305870 269 17979069719281913121
528862 383 18191864741429257537
81228 2 17976828583855907361
> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.13
2.55
0.75
4.56
2.01
0.01
-1.42
-0.77
-1.46
0.37
0.09
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
447.398
> <PUBCHEM_SHAPE_VOLUME>
129.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$