6029
  -OEChem-06042102323D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3647   -0.5406    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    2.3466   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.5468    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.0728    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    2.3481    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -0.9633   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.2101    0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    0.6979    0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.9713   -0.8022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968    0.5760   -0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6539    0.5853    0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6101   -0.7014    0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5029   -1.9500   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.1721    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -1.0978   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.5349   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.5935   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.3959   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    0.4672   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    1.3964    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.8362    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.9065   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -2.0953   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.5393   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.5808    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -1.8036   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -3.8569   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.3721    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -2.5628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
8
5
14
13
2
6
4
10
15
7
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 -0.14
17 0.62
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.15
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000178D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.575

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694409070320272
11132069 177 18412822491152670354
12138202 97 18115013096363414527
12500047 106 18337105674898420639
12932764 1 17967523554309682824
12969540 114 17969481746676566629
13024252 1 16009039354287118313
14115302 16 18336839601648300212
14965852 173 18412545426753782219
15219456 202 18411979191161156488
15375462 6 18194680603719344900
15775835 57 18261396581164531307
16945 1 18263910082025638729
200 152 17703501129908876543
20201158 50 18340205189629501342
20871999 31 18260255361721254623
21501502 16 18410013281534659820
221490 88 18268153230900116538
22721475 48 18411985762460917878
22802520 49 18409727395753045881
2334 1 18193836170035669979
23402539 116 17385722483073695110
23559900 14 18270389607021920928
25 1 18194116309509777141
2748010 2 18266169720033150975
2871803 45 18264760133516435543
5493415 88 18342455967467765194
6333449 129 18335417941972285671
69090 78 18338231575221949047
74978 22 18342174462088712329
81228 2 18115584993240102457
8809292 202 18409731750839607338
93112 12 18412260640293976357
9709674 26 18341890852629631343

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
6.14
2.51
0.85
3.66
0.48
0.05
1.43
0.48
-1.29
0.08
-0.25
-0.16
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.205

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
