93838
 OpenBabel05082101313D

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.6877   -1.1005    0.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.1644    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.5445   -0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.1797   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0955    0.7142    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    0.6714   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0311   -1.1166   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    1.5096    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.9122    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.7293    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -2.3655   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -2.4531    0.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4208    1.6971   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.1305    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.1290   -1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -3.2378    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233    0.4100    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.5691    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.3927   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.7121   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    2.4863    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.0014    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    2.2043    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    2.7895   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.8850    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    2.6102    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2318   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -3.2513   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -2.8958    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    2.2373   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    2.4553   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    1.1715   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.5022    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.6032   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.9146    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    2.0382   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.3940   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.3485   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -4.2732    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -3.2393    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -2.7825    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.8409    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -1.4560   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -0.1095    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  2  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  1  0  0  0
 13 30  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
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93838

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
12 0.28
17 0.66
18 0.06
2 -0.43
3 -0.57
4 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00016E8E00000007

>  <PUBCHEM_MMFF94_ENERGY>
78.9232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18124064418329020563
108231 29 18272373104497179745
10863032 1 17605004778333392960
10948715 1 18336269045423900436
11067466 332 18411422804039043681
11578080 2 16886677008805264638
11680611 10 17321241833636225368
12326174 3 18125711297241398734
12423570 1 11614097180893336876
12716301 132 17979075203981011026
13538477 17 17680700725098665876
14787075 74 18200312254979510157
14817 1 10445706101576200886
15001771 113 17474955324483609499
16945 1 18188484787072204964
20511035 2 17910116042215635588
20645476 183 18263087763635174884
20645477 70 18270393868473257287
21421861 104 18048325444486235769
21524375 3 18341609360383270247
22344851 341 18052546473614272912
23419403 2 15961672165471182216
23557571 272 17167860816940583757
25 1 18131356327319435608
2748010 2 17117191244559601559
3286 77 18201147862325803261
5337951 7 17916032432791414216
568465 68 18338813298224246619
7364860 26 18126563410199939639
81228 2 17688849248426543566

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
4.15
2.96
1.52
2.31
2.24
-0.15
-1.39
0.24
0.11
0.6
-0.33
-0.18
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
726.093

>  <PUBCHEM_SHAPE_VOLUME>
203.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
