61446
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.7466   -0.0951    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    1.0853   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.1222    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    0.7818    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.1496   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.7597    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    2.0531   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.1341   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -1.3361   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    0.0339   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.8381   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -1.3618    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -1.9535    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -1.2405   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    0.5760   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -1.6236    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -0.6547    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.0841    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.6908    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    0.8089   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -0.7805   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    2.5422    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    1.0126    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.2460    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    2.5929   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    1.5056   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    2.8296   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.9700   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.8004   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -2.1218    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -2.0408    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -2.9545    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580   -1.3380    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.6372   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.7725   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -2.2348   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    1.3306   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -2.5818    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -0.8586    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61446

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
2
20
28
21
23
22
32
25
10
26
15
31
30
6
16
5
8
19
17
7
24
29
33
14
4
18
11
12
9
13
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 -0.15
12 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
29 0.15
3 0.28
30 0.15
37 0.15
38 0.15
39 0.15
5 0.14
8 -0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 3 6 7 hydrophobe
3 9 13 14 hydrophobe
6 8 11 12 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000F00600000002

>  <PUBCHEM_MMFF94_ENERGY>
43.2612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10881674689856430063
10447042 23 18409719686440061950
11045515 52 17894348891008194573
11046707 91 18272368689597703871
11089746 13 12829488199231918094
11370993 144 13757811299121726927
11806522 49 18334576850079187092
12236239 1 18412826872462222564
12596602 18 15338835404167021823
12633257 1 16988567952287128915
12916754 54 18411421666247224148
13103583 49 17560256837353999699
13167823 11 18408322168569600206
13544653 18 18342740758127501689
13675066 3 13183028427168556330
14251752 14 18187634775027937781
14251764 18 18272939332607666259
14252887 29 16845300432015416796
14576447 43 18408604764822821654
17492 89 18338517418054702090
17834072 33 18408044009571158964
18186145 218 15357984481406484517
18222031 100 17274535529150314789
19050596 39 18341899550096362488
200 152 18410011039503553120
20261772 1 17703785951008398862
20279233 1 15936417723737693104
20281475 54 18412826867302403745
20374829 77 18341888615383894519
20645477 70 17386008334817525730
20671657 53 18260834851393370005
20871999 31 18186790380004509637
22485316 2 18409448063843794012
22646028 1 18410011022750964902
22646028 28 18410293588459633570
23402539 116 17967812734447289956
23403322 49 18408884062056096683
23557571 272 18341051809235629076
23559900 14 18261950859726889456
26918003 58 18412823568772606640
2838139 119 11242238693457822535
2871803 45 18260263045085502146
312423 11 18339659875186382924
314173 85 17489878150057512993
314194 84 18342176721252377631
3268164 11 16515398534557714709
351380 3 18273214235488387815
4214541 1 18336827494146080980
4259306 186 18411129264578417551
4921388 177 16732993058774739779
5104073 3 18412545388484303232
5283173 99 17895741920769388661
57100710 210 18410006603002913996
573450 72 18341047402714779728
59682541 52 15286453506531556323
602551 16 16845283990854663214
7495541 125 18060412534993192296
76465 3 18261948566551580258
9709674 26 18335147444916750482

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
11.65
2.01
1.08
4.01
0.02
0.15
-5.83
-1.16
-1.3
0.29
-0.85
0.15
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
682.853

>  <PUBCHEM_SHAPE_VOLUME>
198.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
