6452049
 OpenBabel05082101313D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.6939    0.6630    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.5806    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.4799    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1127   -0.6462    0.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1611   -1.0513    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.0075   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.3735    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.7989   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.4521   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    0.4457    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -0.5455   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.6810   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8183    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    0.1663   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -1.6004    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.9182    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -2.1292    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -0.1231   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.0665   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.7689    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.6761    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -0.5421   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.8613   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -2.1803   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -2.0139    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.4418    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2870   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -0.9828   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    1.9495   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    2.5752    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    2.1180    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.4379   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    0.7677   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.8836   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  1  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 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 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 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
M  END
>  <PUBCHEM_COMPOUND_CID>
6452049

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
4
3
6
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 10 13 14 hydrophobe
5 1 3 9 11 12 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0062735100000008

>  <PUBCHEM_MMFF94_ENERGY>
38.0562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14908185286700127752
10608611 8 18410294692076499940
11031198 65 18411989074112818238
11132069 177 16950000339821984887
11206711 2 15410620237710926283
11543360 7 18202277026682169223
11715629 250 18410005520460281837
12032990 46 13254796858533725983
12119455 92 18335131021056320798
12162725 195 18341049627349596185
12251169 10 15213016072296574012
12382932 28 16153433843727485025
12491281 212 18339091367207663953
12932764 1 18342469126836285162
13172582 1 15936414454666258983
13571099 52 18113053856858266034
13705890 14 17203325589720853182
13764800 53 17604164674135112345
14993402 34 17132119056300593188
15309172 13 16298394530522828259
15375462 6 18272369759002330271
15775835 57 18131636702779074877
16945 1 18410296891183989251
17846911 113 16660357091244320933
18186145 218 18041566840567040343
19026448 4 18408611370007931515
200 152 17346600755271306942
20281407 28 11455897948713211664
20361792 2 13901900103318972041
20645464 45 17749108919473762706
20645476 183 17417808482428744622
20653085 51 18270409286762329849
20711983 171 17917149390782048845
21293036 1 16343701053706375347
22096605 113 18272087223031651240
23402539 116 18187634864378400686
23402655 69 18131068195481058837
23419403 2 16599268504563057475
23557571 272 18115882964574618098
23559900 14 17676216754200195822
25 1 18335710394679845538
276578 36 16660645120188229090
4028521 119 18261668199581785485
474 4 18187364388860758900
528886 8 18201432605909925610
57812782 119 18343301448785713495
63268167 104 17989214758694646690
7364860 26 17751065925849690234
81228 2 16735255947677213683
83771 10 10879997968682921585

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.24
1.42
1.23
0.47
0.39
-0.15
2.17
1.33
-0.37
-0.13
0.31
-0.29
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.255

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
