5366040
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.3296   -0.6378   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    1.4630    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -0.3445    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.0152   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.4575   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.3316    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -1.1413    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.2183   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.2653   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4610   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    0.2024    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886   -0.4539    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.3129    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    1.0387   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    1.8633    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.4075    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.6060   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    2.2761   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    1.4704    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308   -1.1491    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.9228    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    0.4441    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.1789   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5299   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365    1.2736    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -0.0079   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -1.5300   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -0.3073    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366040

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
15
21
11
18
26
27
14
16
2
23
7
25
19
10
17
6
8
9
5
4
3
22
24
12
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.14
11 -0.29
12 0.14
2 -0.57
24 0.15
25 0.15
3 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E1180000000F

>  <PUBCHEM_MMFF94_ENERGY>
19.9747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18343578530253649168
11062470 55 13542464263093655920
12032990 46 18413394228624886510
12251169 10 18411140246730379509
124424 183 18410571786138745095
12932764 1 17095790096770338324
13024252 1 14996283617922392477
13380535 76 18412263913275827575
14144814 61 18409166588803734475
14325111 11 18410856551065737740
15219456 202 18059301954517529558
15775835 57 18114744837254313457
17804303 29 18411985779598705948
17834072 33 18260553368063815652
18186145 218 15213023773679409516
18522853 276 18341895194667279896
1986462 14 18408887334420061406
200 152 17774995800274818535
20201158 50 18344149180846035655
20279233 1 17988931058708826318
20645464 45 18131357405793804087
20645477 70 17059779893213523230
20828058 44 18410572877503608474
22485316 2 18335416864093912322
2306618 200 18202290186651946489
23402539 116 18272362079985842565
23559900 14 18270400478375405286
42 15 18334575729082342298
573450 72 18260819372225519362
6333449 129 18412825785524266679

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.46
1.37
0.65
7.82
0.07
0.01
-0.91
0.62
-1
0.02
-0.06
-0.02
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.819

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
