16220111
 OpenBabel05082101323D

 44 46  0  0  1  0  0  0  0  0999 V2000
   -3.2919    2.0278    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    0.6827    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3297   -0.4261   -0.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8260   -1.7783   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.3090    1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7225   -0.1162    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    1.6147    0.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8221   -0.2371   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.3541   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    1.2714   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621   -0.8106    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.4288    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.5882   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -2.6929    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    3.1087    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -1.7939    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.9931   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.2711   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.2123   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -2.0798    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    0.4559    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.4469    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    1.3310    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.6128   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.7207   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    1.7320   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    2.2157    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    1.5569   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    1.7713   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.8992   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -3.4927   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.0121   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -3.0038   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -2.2162    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.6042    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    3.4906   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    3.3363    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.6610    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.6362    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.3463    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -2.1835    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.1142   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.5577   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900    0.9729   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16220111

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.28
12 -0.12
16 0.14
17 0.49
18 0.06
5 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
00F77FCF00000002

>  <PUBCHEM_MMFF94_ENERGY>
72.6002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18260554411187246790
10871710 139 15886314468618305724
10948715 1 18334579061591809804
10967382 1 18265901263192141232
116883 192 17262159125361842628
12138202 97 18194685001998088132
12423570 1 14355914516104728354
12730499 353 18408890642246401689
13134695 92 18048013204331859054
13140716 1 18410296951250565992
13380535 21 18261686895510744555
13464514 151 18265623086729390308
13897977 150 18408888429726451005
14181834 199 18042952199511674182
14648413 74 18410014291041703305
14817 1 12111951140908097994
15490181 7 18268710695937538818
15852999 172 18041261258186700191
16945 1 18337397045479774770
18186145 218 18058466433291887752
19868273 325 16896525883857704376
20510252 161 18051701228356365929
20511035 2 18338785737303472394
21041028 32 17762353422047159273
21501502 16 18335985285619572811
21524375 3 18261664960801774148
21947302 44 18335980878882724855
22112679 90 17695353577143686472
22182313 1 18266184009399978788
22802520 49 18409739430330478579
2334 1 18194125333030597552
23402539 116 17189809581170356374
23419403 2 17030557047147227664
23493267 7 17749679592121260776
23557571 272 17677342748332659403
23559900 14 18340501023721197620
238 59 18343009017479274031
25 1 18335992969031144276
2748010 2 18265059208978565496
3060560 45 18340193146420066477
7364860 26 18339071580140272496
7832392 63 18055635010567622865
81228 2 17188691386344990410

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
4.76
3.05
1.26
2.51
0.29
-0.04
-2.25
-1.33
-0.98
0.13
0.12
0.28
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
777.268

>  <PUBCHEM_SHAPE_VOLUME>
208.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
