136745
-OEChem-12282220503D
23 23 0 0 0 0 0 0 0999 V2000
0.0000 0.6328 0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -0.0466 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -0.0467 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 0.6995 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 0.6985 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 -1.3665 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.3667 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -2.0320 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 1.4139 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9114 1.4139 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 0.0204 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 1.4407 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 0.0186 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 1.4388 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.8768 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -1.8771 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -3.0667 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 2.1291 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 1.9618 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 0.7010 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 0.7018 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 1.9610 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 2.1298 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 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 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
136745
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
3
2
8
4
5
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
15 0.15
16 0.15
17 0.15
2 0.17
3 0.17
4 0.14
5 0.14
6 -0.15
7 -0.15
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 6 7 8 rings
> <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>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0002162900000001
> <PUBCHEM_MMFF94_ENERGY>
15.6752
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18340483344422464534
100427 49 16899056959408521403
10149128 76 18336542720687247541
11206711 2 18127403669096067319
12138202 97 18130514144657326462
12716758 59 18200881806656192698
13380535 21 18341629121564676899
15775835 57 18261397796925320652
16945 1 17918275350396200298
20653085 51 18189631590801356404
21028194 46 18410575101874700696
21040471 1 18342735243162809378
21524375 3 18409162220821883915
23211744 41 17968382243137363297
23552423 10 18340486643163303351
241688 4 16828693111483311531
2748010 2 18342184366246613830
369184 2 15937235858771988578
81228 2 17765992079442927578
> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.11
1.96
0.83
0
0.66
0.05
-2.93
0.57
0
0.43
0
-0.17
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
402.402
> <PUBCHEM_SHAPE_VOLUME>
119.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$