44154128
 OpenBabel05082101323D

 43 45  0  0  1  0  0  0  0  0999 V2000
   -2.0632    0.5578   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.1853    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.6584   -0.8187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5401    0.3253   -0.8840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0548    1.3228    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.3601   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.0059   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.7899   -0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0721   -1.7476    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.7593    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.8539    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.4670   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.1811    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -2.7811    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.3990    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.5063   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.7856    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    1.3051   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.7026   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -0.8926    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -1.6116   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -2.2098   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -2.7900    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.5939    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    3.3792    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    3.0941   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    2.9570    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.6507    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.7801    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.0273    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.3483   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.4367   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.2748    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    1.2702    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.5188    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -3.7880    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.8437    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -1.5241   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.1397   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -0.5859    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    2.4773    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    1.7458    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    2.2241   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  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 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  6  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
44154128

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.09
11 0.09
12 0.28
13 0.28
15 0.56
18 0.1
19 0.1
2 -0.56
3 -0.19
4 -0.19
5 -0.19
6 0.09
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 15 16 17 hydrophobe
3 5 10 11 hydrophobe
6 1 2 6 12 13 15 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
02A1BD1000000001

>  <PUBCHEM_MMFF94_ENERGY>
91.6048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17693382140147565268
10948715 1 18268993249045966800
11680611 10 17533482685239706330
12423570 1 17533522250567808830
13132413 78 17982451495073870544
13134695 92 18120640341092583652
13380536 305 18410015429308367254
13538477 17 17632284701211157471
13571099 52 17773581901225439224
13581323 91 16487251045561083223
13764800 53 18050006889337525656
14115302 16 13901917738280778412
14289901 80 18412265073296318553
14787075 74 17767402749204290903
15309172 13 18186524319069234127
15490181 8 18267291222257537854
15775835 57 18202285813874202101
16945 1 18337944589322331686
18186145 218 18343586230892614397
18981168 100 18196659707643468112
19765921 60 17986946538899508384
20233049 118 17202196301106049777
20510252 161 17474671032356629248
20511035 2 18200591527107613454
20559304 39 18131070381255136191
21501502 16 18262241006479512227
21524375 3 18199467847382345108
21639500 275 18408876326434615183
21947302 44 18341613758513943408
22094290 62 18342458093091824941
2255824 54 18411982451210022294
22854114 111 18413106156309455217
22892500 29 18263640680386750237
230 275 18271796947672355704
23419403 2 15445724161105349366
25 1 18336554810983015646
2748010 2 18122923176667146590
305870 269 18410284805061648184
3286 77 18334574624822144695
350125 39 18192443084972800506
474 4 18340481295702348448
495365 180 18263341647736668693
528886 8 18261397710972915270
5337951 7 18343305890056269262
549884 4 17775291602909357968
63268167 104 18271530805839447106
6333272 397 18265614466877609841
7364860 26 18342176609519755622
74978 22 18413392046480832838
77492 1 17917709067759173255
7832392 63 18052538772859607153
81228 2 17683529806860883770
9981440 41 17340945052489911272

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.29
2.42
1.21
3.66
0.2
0.04
-1.55
-0.1
-1.19
0.46
-0.05
-0.06
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
707.845

>  <PUBCHEM_SHAPE_VOLUME>
191.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
