6438291
 OpenBabel05082101313D

 35 37  0  0  1  0  0  0  0  0999 V2000
    6.0236   -0.0508   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.6778    0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0216    0.8234    0.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2607   -1.3788   -0.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9794    0.7888   -0.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3199   -0.4849   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.1349    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.9666    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    1.3689    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    0.3405   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    0.1683   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.0948    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    0.5791    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    0.0266   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -0.4966    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.9144    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    1.3785    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -2.4334   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    1.6976   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.4651   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.7509   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.7226   -0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -1.3681    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.9549    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -1.9468    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    2.0931   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.8835    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3260    0.3583   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.0708   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    2.1427   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.3956    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.1913    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.8015   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    0.8047   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217   -1.3465    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438291

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
5
45
13
23
35
10
16
41
17
3
34
33
29
8
12
42
27
7
1
32
25
20
24
14
37
36
22
15
38
9
28
18
26
6
44
19
4
31
39
40
30
11
43

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.28
12 -0.29
13 0.14
14 0.06
15 0.45
30 0.15
35 0.06
5 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 8 9 11 rings
7 2 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00623D9300000005

>  <PUBCHEM_MMFF94_ENERGY>
41.2391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408606968104231728
12011746 2 18260541217448386877
12119455 92 17561365076043584309
12186901 62 16950553355341932142
124424 183 17560801043674086344
12592029 89 17489594437065634270
128620 24 12829206668198930416
13024252 1 13045934703753312751
13214271 11 18409448081155467223
13288520 33 18261114079753771482
13675066 3 18273493498646169992
14004511 7 17060622208997973584
14123238 8 17131834270241564436
14251731 8 18408042896947873388
14943859 89 17917990585601154202
15042514 8 18267869574243965523
15048467 5 11819265647147004183
16945 1 18337683009282787543
17804303 29 18409732888879203800
17834076 25 12612752415039438693
187816 3 13686294669236775389
19422 9 17895202146374690548
200 152 17131828768151120533
20279233 1 17275392010375393572
20645477 70 17060064679937001710
21267235 1 18335146422793337083
23175994 123 17632864130949013752
23402539 116 15123508090696859281
23559900 14 18338510953764554776
265663 24 17346877866592789551
296302 2 10953451929772034809
3004659 81 18261960644712149822
42 15 18342178877589282128
69090 78 17418088836498060023

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9.39
1.28
0.93
13.29
0.02
0.16
0.24
-0.57
-0.74
-0.06
-0.31
0.07
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.723

>  <PUBCHEM_SHAPE_VOLUME>
175.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
