7632
-OEChem-09042104063D
28 28 0 0 0 0 0 0 0999 V2000
-3.0749 1.1297 -0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 0.0167 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3028 0.0097 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 -0.0378 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -1.2617 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 0.1457 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 -0.0184 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7257 1.1975 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -1.2166 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 1.2156 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -1.1983 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 0.0178 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 -0.8349 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 0.9202 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 0.8083 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.9404 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 -2.1609 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -1.2880 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2541 -1.3080 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 0.2024 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 1.0693 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 -0.6997 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 1.9404 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 2.1357 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -2.1686 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 2.1625 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -2.1310 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7926 0.0319 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7632
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
2 0.28
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.14
7 -0.14
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
00001DD000000002
> <PUBCHEM_MMFF94_ENERGY>
29.5826
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334011709560615108
10608611 8 18334007289644063988
10980938 120 18411697708016283404
12251169 10 18341899588634874027
12932764 1 18409455782042300495
13296908 3 17675926495118176107
14144814 61 18343019999346737023
14251717 144 18408878559907636982
14252887 29 18409730617516828602
14325111 11 18411416232580662902
14445660 50 18202572782446153491
15501101 241 18261109682066054268
15775835 57 18131074860937668009
18186145 218 18272656735695048822
190213 19 17704070698544050974
19050596 39 18343866636290573667
200 152 18200864163109993095
20201158 50 18186519891016045770
20279233 1 17385720309540811307
20281407 28 16370724811913007770
20645477 70 18335973164989975975
20871998 22 18054792780793021278
22485316 2 14418128534784420936
23402655 69 18410853243983312956
3248919 1 17418095399371605519
42 15 18113342994214706507
57812782 119 18040150729820142817
581208 293 18333726948986722374
69090 78 18335700572385337539
> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.45
1.32
0.94
1.92
0.09
0.14
-0.06
1.36
-0.47
-0.12
0.72
-0.04
-0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
485.028
> <PUBCHEM_SHAPE_VOLUME>
142.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$