86398
 OpenBabel05082101313D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.5520    2.0816   -0.5899 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.6391    1.5525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    0.9702    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.0411    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.3487    0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    2.8076   -1.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.0967   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.3618    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.4975    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -0.9389   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.4591   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1506    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.2817   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    0.8234   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -1.2003    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.0480   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    0.8872    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.9141   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -3.0992   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -2.7320   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.2220    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -4.1086   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    1.6962    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.5938    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86398

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.08
11 -0.15
12 1.24
13 -0.15
14 0.02
15 -0.3
16 -0.15
17 -0.3
18 0.54
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.27
3 -0.36
4 -0.36
5 0.03
6 -0.56
7 0.05
8 0.08
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
5 3 4 8 10 12 rings
5 5 9 14 15 17 rings
6 7 8 10 11 13 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0001517E00000005

>  <PUBCHEM_MMFF94_ENERGY>
35.7155

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.756

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17905343826791235410
10967382 1 18338515244457735366
11132069 177 18338789019043179776
12202030 40 15767275580406883198
12382932 28 18338232665853699832
13140716 1 17979638166672089306
13172582 1 18336550430126942656
13965767 371 18051130294100842312
14790565 3 16099966045489943021
15309172 13 18338803303529458297
15442244 35 18409724097682535570
16945 1 18265336281751032350
17775402 16 17329145187646424335
1813 80 17313382254972320030
19591789 44 17691129232359372982
20510252 161 18201720720668913850
20559304 39 18191869148482239686
21524375 3 18341047424147703755
22112679 90 17625832934388581879
2334 1 18411138013305499422
23388829 49 18122055678993216046
23402539 116 18200580514505739039
23419403 2 16108029691426073990
23463225 33 18335136458426849810
23557571 272 17700701928213752574
23559900 14 18060701668329231538
2748010 2 18122917434053324279
352729 6 18341335608011238247
353137 74 17832991928587924868
6992083 37 18408324380298305712
7364860 26 17768814169414702799
7832392 63 18409728482632946764
81228 2 18196938979080883915
90316 7 18043787863236088776
90525 40 18411703196552211518

>  <PUBCHEM_SHAPE_MULTIPOLES>
334.18
5.04
3.14
0.86
2.42
0.07
-0.07
-0.48
-0.8
-1.4
0.65
-0.09
-0.33
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
759.201

>  <PUBCHEM_SHAPE_VOLUME>
175

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
