7685
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.9648   -0.0882    1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -1.6962   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    0.4775    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.0499   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    1.7624   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.5867    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.0383    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    0.0612   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.1809    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -1.2097    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    1.2312    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.1593   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900    0.1151   -0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508    0.6740    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.6858   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -0.9686   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.2773   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    2.4640   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    2.2722    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.5647   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    2.0918    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -2.1747    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.1880    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -2.0786   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.2716   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.9286   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.8139   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7685

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
16
5
12
6
7
10
8
4
17
9
2
15
3
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.14
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
3 0.06
6 0.66
7 0.08
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001E050000000B

>  <PUBCHEM_MMFF94_ENERGY>
42.8732

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17604417484753706781
11031198 65 18041003916351884778
11401426 45 18412262848677299826
11769659 78 15266514919854973478
124424 183 18113618967575726866
12897270 3 18411416249850183377
12932764 1 18409731780803931026
13705890 14 17489868254394814724
13764800 53 16950575367503193113
14250199 8 18336827584551631309
14911166 2 18342742914132486622
14943859 89 17167865265861842920
14993402 34 17917715699383863718
15775835 57 18335706022318612207
16945 1 18412262830764227336
17844478 74 18115323253485142817
18186145 218 18271535272784874152
18619055 16 18340769221962374906
200 152 17418094325439818756
20201158 50 18342459227047294830
20361792 2 15410888570161752433
20671657 53 17417817223109308104
21119208 17 18342176673917605589
21293036 1 18272934916410705422
21501502 16 18190737531515100593
22802520 49 18409452513588155401
22926399 65 18187366484936518620
231179 274 16732976518496817508
23402539 116 17676764357238215462
23402655 69 18339918213074238221
23557571 272 18188502366605767887
23559900 14 18272377486550484652
25 1 18261678086179561491
26918003 58 11024104348318865301
2748010 2 18051975015182867330
305870 269 16878216463844129066
4028521 119 17968087612665548565
528886 8 18410008844970508858
568465 68 10953752083619791724
93112 12 18411699919449719748

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.66
1.52
0.93
0.08
0.08
0.01
0.58
-2.69
-0.27
-0.05
-0.09
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.146

>  <PUBCHEM_SHAPE_VOLUME>
147.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
