6476
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
    0.7506    2.0963   -0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.6448   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.4270   -0.3553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -0.1125    0.5818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575   -1.3938    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.9564   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -0.1198    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    0.1275    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.9190   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    1.0128    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.2591   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    1.2220   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.0062    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -1.2659   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -0.1332   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.8571   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -2.1427    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    1.1141    2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.6264    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    0.0850    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    1.9117    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -2.1810   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    2.0910   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.5794   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    0.6348   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.8876    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -2.1554   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.1392   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6476

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 -0.15
15 -0.15
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 -0.42
4 0.2
5 0.06
6 0.57
7 -0.14
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 9 rings
6 7 10 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000194C00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.5384

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17203317858801020994
10465860 71 18201734937215995734
107287 299 14996281366895494491
11769659 78 18201995521387642063
12138202 97 17241618405909623978
12491281 212 18337685151875694273
12932764 1 17560514114215523079
13693222 15 9943803404767328607
13705890 14 18411417323607993950
14115302 16 18131350778469401123
14144814 61 18412263934834572723
14250199 8 18189618405183420085
14576447 43 18270394030906924783
14993402 34 18412263917480643503
15442244 35 18339362942152849428
15536298 74 18342175566269684748
15775835 57 18333736827248070645
16945 1 18194688287399967714
18186145 218 17095528378822517818
19422 9 18411984645964762183
20645477 70 18410011009544816599
21267235 1 18411709755009658839
21501502 16 18412546504896107639
22112679 90 17246380094543190840
231179 274 17095229341608496213
23402539 116 18262510399766109742
23402655 69 18408603639177568861
23463225 33 18340486647241979990
23552423 10 18410565223935378843
23559900 14 17632009755012056434
25 1 17894916234522585840
2748010 2 17256817118222333192
3082319 5 18411140246540501631
474 4 17604154847113035932
528886 8 18408884057365178810
57096353 35 18340204206113555223
63268167 104 18334017193907090233
633830 44 17385729066852468861
6992083 37 18197511635850272305
7364860 26 18200867503977637081
74978 22 18410005563868760599
7832392 63 18337391539500999917
9981440 41 17614000016226274816

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.11
1.7
1.08
1.17
0.05
-0.57
-0.32
1.95
-0.53
0.27
-0.18
0.1
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.184

>  <PUBCHEM_SHAPE_VOLUME>
164

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
