62341
-OEChem-09042104473D
24 24 0 1 0 0 0 0 0999 V2000
1.8683 -0.5094 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 1.1503 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -1.2810 0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4986 -0.5161 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.6247 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 0.3753 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -0.6917 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 1.0909 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 0.0236 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 0.9149 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 0.6879 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 1.3801 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -1.4830 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 -2.4806 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -3.2670 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -3.1477 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 0.5159 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -1.3842 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 1.7808 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -0.1138 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 1.4708 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0380 1.5652 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 0.7702 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.3410 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
62341
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
9
3
8
10
11
5
1
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0000F38500000002
> <PUBCHEM_MMFF94_ENERGY>
27.9632
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412260606272186094
10857977 72 17458356229762870081
11031198 65 18343022168315842573
12326174 3 17916028962447309350
12423570 1 13994510532996756687
12524768 44 18115590327373316591
13839132 238 17895752881398995653
14648413 74 18047187458114205605
15219456 202 18261115123346441363
15775835 57 18201435899907255212
16945 1 18267023843073485263
18380122 1 18187659006695520115
19973954 147 18192711137944596125
20379382 53 18125740997066792355
20645464 45 18040714723556112073
20645477 56 18194124238610684564
20653085 51 16558194928761959848
20871998 184 18117289257432361283
21028194 46 18408038528707735400
21501502 16 18335976498037357427
21524375 3 18337949094980466930
21947302 44 18190167993298079529
23211744 41 18186518782904024811
23235685 24 18408318908378335596
25 1 18130797767160051560
2748010 2 18335143093861210942
369184 2 16009018497614828977
5084963 1 18057883734872922684
63268167 104 17918275337669657920
81228 2 17620181474813093922
> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.27
1.91
1.1
0.47
1.15
-0.03
-2.26
-0.26
0.92
0.39
-0.3
-0.13
0.57
> <PUBCHEM_SHAPE_SELFOVERLAP>
482.7
> <PUBCHEM_SHAPE_VOLUME>
135.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$