93947
 OpenBabel05082101313D

 44 46  0  0  1  0  0  0  0  0999 V2000
   -0.2610   -2.1464   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.1440   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.3681    1.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7288    0.8578    0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6388   -0.1634   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.8150    0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1531   -1.2124    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    1.4923   -0.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8362    0.0763   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0146   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    2.3816    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.9034    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    1.3534    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.4565    1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.4500   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    0.0407   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    2.1982   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -2.6689   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.2727    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    1.2931    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2569    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -2.2369    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.3158   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.1774   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.8768   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.8784   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.3619    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836    3.4308   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.4446    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -1.4825    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    0.9258    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    2.3413    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.9508    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    0.3121    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.0840   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.4230   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.0777   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    0.2762    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -0.8552   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.8736   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    2.3269   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.6274   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    3.1905   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -3.6845   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  1  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 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 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93947

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
18
11
21
20
26
17
16
15
4
27
25
2
13
14
8
22
3
9
24
23
12
6
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
18 0.66
2 -0.57
44 0.06
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 5 15 16 hydrophobe
4 3 4 5 7 rings
6 6 8 9 12 13 14 rings
7 3 4 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00016EFB00000013

>  <PUBCHEM_MMFF94_ENERGY>
92.3144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.007

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16734394776706335280
10948715 1 17607237658557962396
11578080 2 17772735307278950489
12011746 2 18335713693436313817
12138202 97 18338509742920861308
12423570 1 16685483285575870749
13024252 1 16515407365184528697
13172582 1 18340780268475556240
144361 1 18122331651916464425
14617773 55 17912655884058597401
14817 1 16466340598138562723
15001771 113 18054224603236133411
15309172 13 18270128889706457033
15490181 8 17471291751930017384
15775835 57 18335140838950632904
16945 1 17677352531502956705
17492 54 18043786759323882317
19868273 293 18262225630174839412
19868273 325 18336550507383580446
20511035 2 17680699333371052112
20645476 183 17169566111792526928
21296965 12 18043249037718141581
21501502 16 18196942273626579452
21524375 3 17754721750229603869
22112679 90 18124893483875703111
22344851 12 8424758903129236657
22802520 49 17837509461500627742
22889148 1 18333726897067222983
2334 1 18048322433476998144
23388829 49 17548706626184991969
23419403 2 17198219595292244945
23493267 7 17460882778534533264
23557571 272 18201726201764205172
23559900 14 18200306616827056882
238 59 17610590082723222453
2748010 2 18048321041907438188
6992083 37 18198926840205557075
81228 2 18339636870882791659
90525 40 18262803939068454562

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
4.3
2.7
1.48
3.33
0.43
0.06
-0.25
-0.02
-1.61
0.88
-0.63
0.04
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
757.534

>  <PUBCHEM_SHAPE_VOLUME>
200.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
