37839
  -OEChem-05112405593D

 37 39  0     1  0  0  0  0  0999 V2000
    2.3879    0.8842   -1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -1.3144   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    1.2425    0.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5784    0.4760    0.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895    0.5304    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4084    1.1492    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.0216    0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469    0.9630   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.2339   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.4066   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -0.9842    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    2.6378    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.6792    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.0539   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -0.1876   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.3029    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -1.8066   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.8082    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.5358    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    2.0186    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.4115    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    1.8743    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    1.1543   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.5349   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.3556   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    3.2332    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.6284   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    3.1896    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.7659    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    1.6362   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -0.1409   -2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -1.0789   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.6921   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.1933    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -0.3439    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    0.5745    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -2.8996   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 -0.03
12 0.09
13 -0.29
14 0.51
17 0.5
19 0.1
2 -0.57
20 0.1
29 0.15
3 -0.19
30 0.06
37 0.06
4 0.04
5 0.09
6 -0.2
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 9 15 16 hydrophobe
5 5 7 8 9 10 rings
7 3 4 5 6 7 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000093CF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4276

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.416

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18268144249796440099
104564 63 18124595271443095017
11031198 65 18261681475088001955
11206711 2 18192711150649870654
11471102 20 18410852175069037163
12423570 1 15881789244067203872
12491281 212 13479138960465419413
12654215 9 18261938687831367821
13134695 92 18268692966243780910
13299463 15 18410016562879189449
13571099 22 18341883113367095527
14115302 16 18408889533374862094
14181834 199 18333455322591639326
14617773 55 17987815011414743488
15775835 57 18340773735888327727
16945 1 18339918337538346089
18186145 218 17603865581297310219
22112679 90 17987816093635712704
22802520 49 18336270136213465083
232386 152 18059857220937702438
2334 1 18410851028022852785
23402539 116 18200305516212960462
23419403 2 17543014154140939512
23493267 7 17168422675771637225
23559900 14 18197228143098976988
25 1 18262804089239439585
2748010 2 17617377724272278417
296302 2 14979949281021371115
3060560 45 18201140135985853231
549884 4 18340767138876505285
5845 1 8031321731246418856
63268167 104 18412263960556949547
7364860 26 18129934697592252192
74978 22 18201435947626551555

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.72
2.09
1.29
2.79
0.39
0.3
-1.62
1.63
-1.16
-0.09
0.11
0.28
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.617

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$