12353292
-OEChem-12282221473D
27 29 0 0 0 0 0 0 0999 V2000
-2.3288 1.7898 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -0.4099 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 0.9756 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.6527 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -1.2215 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 0.3234 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 1.5665 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 -2.1724 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.4587 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 1.3093 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 0.3616 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -0.8874 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 0.4962 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -2.3048 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 2.6504 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -2.2435 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -2.6731 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 -2.7290 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -2.5435 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 2.3895 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 1.3806 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 -0.1804 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -0.1082 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -1.5229 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 0.9440 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 9 2 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12353292
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 0.15
17 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.04
4 -0.18
7 -0.15
8 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 3 4 8 rings
6 2 3 5 6 7 9 rings
6 5 6 11 12 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
00BC7F0C00000001
> <PUBCHEM_MMFF94_ENERGY>
37.8477
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.307
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410847793648903467
10411042 1 15744443397724304064
10608611 8 18411133632433706128
10616163 171 18412547642894220750
10967382 1 18410856529601489702
11132069 177 18410288125081768192
11471102 20 18410853257042119100
11806522 49 18337669844554209495
12032990 46 18411423920799040918
12251169 10 18410856538170234345
13140716 1 18411136965222482395
13221675 6 18410575080389262619
13296908 3 18411139160008941926
13380535 76 18412545388368420303
13760787 19 18261115192345622974
14115302 16 18187092762396486637
14144814 61 18410856529638393632
14325111 11 18410573989705076160
15196674 1 18410575123323091814
15442244 35 18194682570988472290
15536298 74 18342738516233707440
16945 1 18266740186163593957
17802600 8 18410851036322714736
17804303 29 18413111662378452893
18186145 218 17894906339044724830
18522853 276 18413387622548661808
19591789 44 15605413780827127652
200 152 17988917882060216461
20201158 50 18411419488129112306
20510252 161 18200313200157483601
20645477 70 18341612581503357878
21267235 1 18410583855039356690
21501502 16 18410013272897090076
221490 88 18336835294107266962
2334 1 18410855494656763686
23402539 116 18412535531107057934
23402655 69 18411698764098456884
23463225 33 18409167697195401612
23559900 14 18413666920630957640
2748010 2 18411418410171273564
3312278 4 18411703213842577651
335352 9 18122343484519554268
34934 24 18410567400971880627
3545911 37 18410857667746633204
474 4 17313958544598206596
5104073 3 18410855494498515610
528886 8 18411414016330065483
53812653 166 18343578577319071264
69090 78 18413385423957838423
7364860 26 18343019969893837174
8809292 202 18334017211208298427
9709674 26 18341898463148188655
> <PUBCHEM_SHAPE_MULTIPOLES>
312.54
7.58
1.96
0.62
0.29
0.22
0
0.31
0
0.5
0
0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
685.25
> <PUBCHEM_SHAPE_VOLUME>
171.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$