14038848
  -OEChem-09042106233D

 40 42  0     1  0  0  0  0  0999 V2000
   -0.5925    2.2880    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.0146    0.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3683   -0.2160    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -1.3850    0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1304    0.4809   -0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8599   -2.2824   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    1.9642   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4501   -0.2628   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.1285    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209    0.0196   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    2.0350   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -2.6724   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.7483   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -1.6003    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    2.9463   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.2066    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.3602    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.9185    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    0.3834   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -3.1933   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.8746   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.0496    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -0.4712    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.1860    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.5510   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.2464   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.0788   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    2.0441   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    2.9111   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -3.1512    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -3.4453   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    0.4638   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    0.8867    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    2.9026   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    2.7431   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    3.9762   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    3.2127    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -1.4689    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.8854    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -2.7782   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14038848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
15
14
17
13
12
4
16
10
18
1
8
9
3
7
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.09
12 0.14
13 0.14
14 -0.28
16 0.14
17 0.1
18 0.1
2 -0.19
3 -0.19
37 0.4
4 -0.19
5 0.23
6 0.09
7 0.28
8 -0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 9 10 hydrophobe
5 5 7 8 11 13 rings
7 2 4 5 6 8 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00D6374000000002

> <PUBCHEM_MMFF94_ENERGY>
43.8768

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17113248945613124357
10967382 1 18265893558152557559
11132069 177 18411982468353039707
12382932 28 18411415094419747315
12423570 1 15174772124546611774
13140716 1 18266179607543862329
13380535 76 18123735470656890698
14420673 8 17905866108707835410
14614273 12 18265604386499766844
15490181 8 17908420251641001835
15852999 172 17759770712050817054
16945 1 18408041792903985933
193761 8 17833547173570418623
19868273 325 18408605893755655222
20510252 161 18413387657282868818
20588541 1 18340480071936790785
20871998 184 18341888610535221127
20905425 154 17547580734794296148
21029758 27 18117844519156906842
22344851 341 17256536742762479568
22802520 49 18058181539558314950
2334 1 18050005790137296477
23402539 116 18270384101206351742
23419403 2 17622397986995990749
23557571 272 18270972357539292356
23559900 14 18200033929311326982
2748010 2 18340759442084140254
350125 39 17690851055358038617
5084963 1 17478599114550062317
5255222 1 17040923057821553077
63268167 104 16322588965916714081
7364860 26 17479182311111146819
81228 2 18410865351480166267

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.06
3.35
0.99
1.21
0.62
-0.02
-1.02
0.22
-1.54
-0.22
0.49
0.25
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.731

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$