16562
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6901    0.9109    1.2074 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.3802   -0.4159 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.5382   -0.8589 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.2765    1.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.6869    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.4382   -0.4706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.0593    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -0.1837   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.5518    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -1.3826   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.5185   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.2492    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -2.1180   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    0.4571   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -0.4604   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    1.5469   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    1.5919    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.6819    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.8739   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -2.1076   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.1574   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.8562   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    0.0989   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -1.2910   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    2.0403   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911    1.1444   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    2.2852   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16562

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
3
5
8
2
4
9
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.15
11 -0.15
12 0.69
13 -0.15
14 1.16
15 0.3
16 0.3
17 0.15
18 0.37
19 0.15
2 -0.34
20 0.15
21 0.15
3 -0.34
4 -0.57
5 -0.55
6 -0.66
7 0.12
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 7 8 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000040B20000000A

>  <PUBCHEM_MMFF94_ENERGY>
55.4846

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412259571042311546
11759241 127 18260260859157801599
12119455 92 18187075148577538334
124424 183 17240479204235818801
12500047 106 16515687749160535627
12670546 56 16370993096934642436
128620 24 18060696204376301175
12932764 1 13326564121567577295
13296909 8 15502375651633430383
13380535 76 18342741823200796030
13583140 156 17458341978576111656
14289901 80 16588318231753719312
14897335 6 18343861130348475158
15219456 202 18188495666287773123
15279308 16 18040718018059856605
15375358 24 18040996216076708333
16945 1 18202284688608413090
18186145 218 18201727240682080182
19026448 5 15841556249469597930
19422 9 16916791730067425943
200 152 18060133237406534255
20279233 1 17968101897847996619
204376 136 18340771536944186898
20645477 56 18339079419094131400
20645477 70 18269272357437993671
21499 59 18342738524375424710
21524375 3 18342175583302322062
21639500 275 18273206499961844808
231179 274 18187363208002799390
23402539 116 17346601833508610392
23402655 69 18201152153552091557
23557571 272 17604162458274696621
23559900 14 17022909991189964738
351380 180 17749380464697231157
4175511 71 10953745477912851151
4990 188 16917076546491581308
57096353 35 17846494829394444245
633830 44 17703805716242023360
69090 78 17703788137120176998
81228 2 17837481226122405986
81539 233 18261112954673150818

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.62
8.21
1.6
1.14
1.37
0.46
0.16
-2.17
-1.17
-0.51
-0.42
0.9
-0.23
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.801

>  <PUBCHEM_SHAPE_VOLUME>
169

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
