5020711
-OEChem-12282221343D
29 30 0 1 0 0 0 0 0999 V2000
2.0527 -0.6275 0.5467 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4699 -0.6916 -0.8646 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -0.1510 -0.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9002 1.2072 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0682 1.3748 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -0.0442 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 -0.0487 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -2.0805 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 0.7444 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -0.7408 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0399 0.8206 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 0.0899 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 0.1474 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 -0.8199 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 2.0611 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 1.1682 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 1.8743 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 1.9725 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 -0.5487 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 -0.0669 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6783 -2.3807 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 -2.5480 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0907 -2.4914 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0104 1.3092 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -1.3765 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 1.4361 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -0.4774 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 -0.2141 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 1.1746 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5020711
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
11
13
6
9
4
2
5
14
7
12
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 0.16
11 -0.15
12 0.17
13 0.14
2 -0.62
24 0.15
25 0.15
26 0.15
3 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
004C9C2700000001
> <PUBCHEM_MMFF94_ENERGY>
29.5104
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894909650828377060
10857977 72 16630519652796566257
12251169 10 18341610395528176882
12932764 1 18411980256239173445
13538477 17 18201715193124917103
13760787 19 18410859897341295999
14144814 61 18060140925039402017
15279307 12 18413105091115848694
15669948 3 17632289116411144511
15775835 57 18272654571031681088
16945 1 18187079568283320422
17846911 113 17132114624142211665
18186145 218 18335419075516682319
19026448 4 17676488328923399917
19049666 15 16661751172966716244
20201158 50 16660362571506565608
20279233 1 16225766315545743587
204376 136 17970067949398369772
20559304 39 18272090461552946080
20645464 45 16226044517915772917
20645476 183 18342460386936449991
20645477 70 18260540083466692527
20871998 22 18048593729819333418
21730867 7 17967253100435357362
22445834 79 18339358557038849530
22854114 111 18410293639841147992
23048698 100 18411703175114083905
23402539 116 16845567599939508916
3248919 1 16950573176737419573
369184 2 18260829297831571501
474 4 18192993944514623600
57812782 119 16515400789658189529
69090 78 16877942789013337635
7364860 26 18059861615021841694
77492 1 18343016709480851262
> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.33
1.42
1.05
3.06
0.4
-0.09
-0.54
0.94
-1.21
0.14
0.12
0.02
-0.76
> <PUBCHEM_SHAPE_SELFOVERLAP>
536.259
> <PUBCHEM_SHAPE_VOLUME>
147.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$