1549660
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    2.0486   -1.7996   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -0.1330   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.1406    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    0.9412   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -0.0887    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -1.5092   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.6283    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.8939    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.2256   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.7128    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.2050   -0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2858    1.4735   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.4649    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    0.4889   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.2888   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    0.7566   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    1.9520   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    0.9232   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.8630    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -0.1905    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.8921    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -1.6469   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -1.6116   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.3345   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.5780    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    1.9770    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.9245   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.5677    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.5573   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    2.3268   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -1.1205    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.1255    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.5634   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -0.0118   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -1.9341   -0.1474 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  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  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  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>
1549660

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
4
8
7
6
9
5
3
10
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.06
12 -0.15
13 -0.15
15 0.45
2 0.14
27 0.15
28 0.15
3 -0.14
30 0.15
31 0.15
35 0.06
7 -0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
4 2 4 5 6 hydrophobe
6 3 7 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0017A55C0000000B

>  <PUBCHEM_MMFF94_ENERGY>
53.267

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18334857208164096917
11132069 177 18336254730139588840
11401426 45 18261104188449499944
11769659 78 17989200464906575775
12032990 46 18186526518219057881
12670546 177 17968655046274533751
12670546 56 17132112420692250345
13296908 3 18333447629988531867
13705890 14 18343299292654095690
13760787 19 17418379103399373839
14251717 144 18272932726225518822
14911166 2 17894906364840772381
15219456 202 18410011000901660036
15375358 24 18333730234562850872
16945 1 18342170081253829337
17802600 8 7997973444491278190
18186145 218 18131067155745344145
19026448 5 17203610410524683689
19422 9 17917995013844259705
200 152 17917992771982159528
20201158 50 18409452479497351282
20279233 1 18334014994946904434
20281407 28 18272086093291702473
20281475 54 18202001006029217470
20344682 1 18408604777633818756
20645476 183 15936413368087032418
20645477 70 18271239409256518910
20871999 31 18335691767860461119
21501502 16 18196094348355954784
21501925 9 12391215137400843209
22485316 2 18343017783254310724
23402539 116 18040426699002253460
23402655 69 18410290276834204580
23557571 272 17822016414519765812
23559900 14 18114180801207104618
2748010 2 17462290449686271553
296302 2 18411985775604250164
4990 188 18333448733441731535
581208 293 18343016718466392104
633830 44 17676487228784096239
7364860 26 18191872446674978876
83771 10 18342739611002059476
9709674 26 18335426759566894766

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
8.17
1.5
1.07
2.5
0.23
-0.13
0.48
1.11
0.06
0.36
-0.62
0.08
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.299

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
