5876
 OpenBabel05082101303D

 54 57  0  0  1  0  0  0  0  0999 V2000
    3.3568   -3.0076    0.0868 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.0065    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    1.8027   -1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547   -0.5719   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    2.1514    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    0.9025    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0069   -0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0882   -1.0758    0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -0.9849   -0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9159    0.4189   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3405   -0.4363    0.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4932    1.3752    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    1.5859   -0.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8771   -2.3773    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    0.5601   -0.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3146   -1.9821    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.1205    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -0.1127   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.9959   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1922   -0.6387   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    0.1469    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.5585   -2.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    1.8760   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -0.5195    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    1.6572    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    1.9986    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    0.8029    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.9209    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -1.1006   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.4568    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.5116    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    2.1855   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    2.5161   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -3.1540    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -2.7739   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.4101   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -2.4120    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -3.0934   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -2.1436    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.1426   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -1.0131   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    0.7423   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -2.1555   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.5121   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.3928   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -0.2241   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    2.7948   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.9604    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    2.5604   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.3852    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    1.9303   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    2.1326   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    2.9714    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005    1.8239    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 48  1  0  0  0  0
  3 13  1  0  0  0  0
  3 49  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  1  0  0  0
 11  2  1  1  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  1  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  6  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5876

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
11 0.34
13 0.28
15 0.28
19 0.48
2 -0.68
20 -0.28
21 0.45
23 -0.29
24 -0.14
25 0.34
26 -0.14
27 0.54
3 -0.68
4 -0.57
47 0.15
48 0.4
49 0.4
5 -0.68
50 0.15
53 0.15
54 0.4
6 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 7 8 11 14 16 rings
6 15 20 23 24 26 27 rings
6 7 8 9 10 12 13 rings
6 9 10 15 17 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000016F400000002

>  <PUBCHEM_MMFF94_ENERGY>
93.5409

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.022

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18410583889847371063
10906281 52 18041012764664885988
11132069 177 18334860536447330918
11370993 70 18413389847394468747
11796584 16 14490189401482154792
11961588 58 13758063139314653424
12107183 9 17838905828314449635
12236239 1 17775845714052062775
12403814 3 17530962514520812839
12422481 6 18261101942519058600
12553582 1 18261691353402065261
12596602 18 17560799944120312531
12633257 1 17240764025139752722
12670546 56 18201723929420745329
12788726 201 17203334359954577120
12892183 10 18341901804969841585
13140716 1 18191583262647884616
13224815 77 18334299794270487302
13583140 156 17846214518243042683
13675066 3 18186245030294128643
14178342 30 18264774426887677370
14223421 5 18336540530638775654
14739800 52 17489576849548603778
14790565 3 17975424825899872084
15163728 17 15768670663589894377
15196674 1 18411140199728559715
15375358 24 18411702105767453879
15536298 74 18412549781787570334
15788980 27 16660358207872650629
15840311 113 18127701427143681753
16945 1 18410301327811184268
17349148 13 18260821643920229894
17980427 23 18042399304598809532
1813 80 16877664547930619254
19784866 240 13984654811877131704
20511986 3 18271509936820176743
20715895 44 18264766571904358313
21033648 29 17604145909792209445
21421861 104 17895747397147888778
21452121 103 18412822465388173818
21756936 100 17770491252019708608
21859007 373 17460297864234632709
22149856 69 18268171858759030939
22182313 1 17896590700569031180
23559900 14 18341621373823515798
296302 2 17203610406065965116
335352 9 18265055738692599991
34797466 226 16988848276396999797
34934 24 18413103983035060455
350125 39 18337394842778697926
3633792 109 18338222775219263661
3680242 22 18260827047310952530
392239 28 18058169603806899712
394222 165 16808720938753941748
4340502 62 18273215330414481938
474 4 18271242824187795296
5104073 3 18337678525131527867
59755656 215 18411422787471182366
633830 44 18129945701799799964
7064713 232 18411135870301279240
9709674 26 18411142415583869295

>  <PUBCHEM_SHAPE_MULTIPOLES>
519.03
10.84
2.55
1.4
0.68
0.82
-0.32
-2.77
4.15
-0.41
0.16
-0.33
-0.49
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1127.417

>  <PUBCHEM_SHAPE_VOLUME>
284.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
