111418
 OpenBabel05082101313D

 41 43  0  0  1  0  0  0  0  0999 V2000
   -2.6257    1.3088   -0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.1167    0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.8738    0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2437   -0.1461    0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4399   -0.3179   -1.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6732    0.3401    0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3162   -0.4568    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.6156   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.0295   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.2290    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.7361   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.1393   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -3.3416    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.3161    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.5240   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688    1.8698   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    0.6757    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.1572    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -0.8999    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.1739   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.2240    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.4028    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -1.2643    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    1.6682   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.4511   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    2.0103    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -2.4428   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -0.7080   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -3.2241    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.7538    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -4.0705   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.5260    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.2773    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    1.2434    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832    0.7127   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    2.4416   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.6844   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    2.4054   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    2.5687    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    0.9318    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.0957    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111418

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 0.56
13 0.14
16 0.28
17 0.28
2 -0.56
27 0.15
3 0.14
5 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 10 14 15 hydrophobe
5 1 2 12 16 17 rings
8 3 4 5 6 7 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001B33A00000003

>  <PUBCHEM_MMFF94_ENERGY>
53.2114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18410580582553624694
10948715 1 18342174487948082742
11543360 7 15123501553535348208
11769659 78 10591771969435388732
12138202 97 18201164368096397966
121448 382 18198318827772102063
12423570 1 17760125025526009298
12491281 212 18262797505291860650
12788726 201 17756992581460226226
12892183 10 15719389546872984828
13571099 52 18202279216946619836
13583140 156 16660916802618678629
14178342 30 18114188476097358793
14787075 74 17987795353855630107
15309172 13 18335696152515531341
15906896 17 18197766911468585094
16945 1 18191863642176040606
1741750 31 18271519913955411088
1813 80 16626038936808249566
18186145 218 17632300094379350688
19765921 60 18130779045276185299
200 152 11959739291419209688
201361 129 18057049008221765881
204376 136 18409729577596451661
20820808 20 17846216635530063666
21524375 3 18342447158210285566
21731228 192 18409158926666539474
231179 274 17989202612163675784
23382010 3 14907604749029780412
23419403 2 16982985727210147278
23557571 272 18198360634719880439
23559900 14 18044659685546038167
25 1 17917716790120953424
2748010 2 18262535705513165751
276578 36 18408882932389695944
305870 269 18336542729108272999
427121 178 18411427206348899947
458136 41 18340220599835165267
474 4 18343588442748492177
495365 180 18121485874572917669
633830 44 17560805428514266969
6442390 28 18271534190490467539
7364860 26 18050004398462501423
7808743 9 18192717962985811292
81228 2 17905876325416276746
84936 182 18128821837063864344

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.17
2.47
1.33
1.69
2.05
0.07
-5.44
1.1
0.36
-0.1
-0.73
-0.15
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
710.99

>  <PUBCHEM_SHAPE_VOLUME>
190.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
