5463909
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.8468    2.2605    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.2105    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -1.0706    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.6724   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.9581    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    0.6572   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.0705    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.7010    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -1.4001    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.9863   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.1420    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -0.5059   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    3.2374   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -0.7750   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    1.4324   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.7428    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -2.2338    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.9966   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.8677    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -0.4049    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -1.5340   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.1649   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    4.2183   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    3.1716   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    3.2111    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -1.2349   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463909

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
12
3
14
2
13
7
6
9
5
8
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.29
12 0.14
13 0.28
14 0.66
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
26 0.06
3 -0.57
4 0.03
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00535F650000000F

>  <PUBCHEM_MMFF94_ENERGY>
56.2566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411418449042744096
11401426 45 18410570682601441791
11680986 33 18122343755091924841
11806522 49 18341047518816163415
12032990 46 18410859871186526131
13690532 89 18408040723346528206
13862211 1 18410568500584358802
14115302 16 17822019747726013694
14911166 2 18335415794436253983
14993402 34 18411135857126473807
16945 1 18263097564449837666
187816 3 18113620088156340458
19010151 120 18412269436423967489
193761 8 17762056536553502443
200 152 18186799167053987686
20344682 1 17989488519826016142
20510252 161 18269836428614801400
20671657 1 18124318469728685317
20871998 184 18201718392854291396
20871998 22 18272380728254027663
21029758 11 18411415133180051665
21029758 27 18335707173480623773
21267235 1 18410865377250339998
21296965 67 18411698785763086757
21339142 36 18337380565706435301
21501502 16 18048878494482244290
221490 88 18047755090162780379
2297311 6 18342186536038249550
23402539 116 18342731910183915222
23532345 42 18339910606380825288
23557571 272 18201166455650684628
23558518 356 17974017150088357274
23559900 14 18125153836973716702
2748010 2 18122345936956604754
3071541 12 18122907800457633349
3071541 158 18260827150327091205
3250762 1 17540261264218403443
34934 24 18265612079266033993
43471831 8 18190176793908271570
537710 114 18335147535084345852
68521 5 18337110077150559532
7364860 26 18125158487795628729
81228 2 18265915565449132760

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.31
2.38
0.61
3.08
2.62
-0.01
-3.5
-0.15
-0.61
-0.04
0.03
-0.02
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.415

>  <PUBCHEM_SHAPE_VOLUME>
154.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
