3018500
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
   -0.0229    0.5720    0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.6767    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4487   -0.4207   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.6194   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.6091   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.1618   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.2427    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    0.1823   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    1.9629   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.1934    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    0.1396    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    1.4619    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.3741   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.0567   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -2.5879   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -1.8271    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.7154   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -1.9344   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -1.1134   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -1.9959    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.7504    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.4675    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    1.0461   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.3368   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    2.0329    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    2.2603   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    2.7321   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7196    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.8745    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.4822    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    1.1458    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.0710    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.6605    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313    1.4079    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    1.7075   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    2.2778    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018500

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
31 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 12 hydrophobe
3 5 9 10 hydrophobe
4 4 6 8 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
002E0F0400000015

>  <PUBCHEM_MMFF94_ENERGY>
34.5358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18343023281055237477
10857977 72 14707209911730408655
12162725 195 18269270334391885068
12491281 212 18338240486867748660
12932764 1 17749379386565429294
13705890 14 12822998825337543013
14128692 85 9943808901940468822
14943859 89 17988926669431584535
15775835 57 18333734623713589341
16945 1 17968077738540898942
17357990 137 18341045220771127403
177051 138 11242258467328620953
17834072 14 8069746218258060575
17844478 74 16370721504693283655
18186145 218 18334011726724673236
18511873 20 18335417989385704892
20201158 50 12679464183443133589
20233049 118 17917426488812610401
20645476 183 18272368663939007919
20653085 51 18339374074792327422
20711985 344 13468760665937103474
20828058 19 8142096329554392021
21028194 46 17458340883438585142
21041028 32 17754445768742534994
21524375 3 18409446994708245263
22926399 65 17775565333943781481
231179 274 18261955137756818613
23402539 116 17988917851863777924
23557571 272 17417243385276504834
23559900 14 16989127548535529094
25 1 18261118486680270236
276578 36 17968103001237821226
305870 269 17968085400488287306
42627469 27 18408319990709801926
5084963 1 16443898517754177750
528886 8 17989208156997739678
81228 2 16447857975090001018
9939556 21 18342456001637560638

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.8
1.7
1.2
2.09
0.28
-0.06
2.72
-0.57
0.04
-0.1
0.03
-0.27
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.968

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
