520461
  -OEChem-09042108583D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1197    0.3409    0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5481   -0.2351    0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8704   -0.7748    0.9373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5579   -1.4386   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    1.0988   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -0.1630    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.8137   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -1.9904    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.5287   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.6425   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    1.6502   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    2.0258    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    0.2124   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -2.6052   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    2.9515   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    1.0564    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.6061    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274   -1.1328    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -1.8973   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.1261   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.4321   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.9142   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.5070    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.9395    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.1579   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -2.9483    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -3.3497   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    1.1288    0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.0174   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.7315    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.7198    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    2.5996    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -0.3070    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    0.9970   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -0.4854   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -2.2811   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -3.4755   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    3.6674   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    3.3302   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 12 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
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
5
3
4
7
8
6
2
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
14 -0.3
15 -0.3
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
5 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0007F10D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5252

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.27

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18049158861135677551
10967382 1 18338798884097807260
11132069 177 18270398433300877680
12138202 97 18335133168138931988
12423570 1 12973873828112626563
13140716 1 18194127532037736904
13380535 76 18335698282845508506
13464514 151 17761777260769008436
13897977 150 17975696091343070357
14614273 12 18342739675410985019
14648413 74 17759804741245781145
14817 1 12768930697566389035
15219456 202 18191876625587759368
15490181 7 18410291376324739754
15775835 57 18411706477891251898
16945 1 18411414003445169922
18186145 218 18056484945676596804
19868273 325 18047751782436127440
20511035 2 17898584085075088711
20871998 184 18335430100950990465
21296965 12 18114173082496746093
21501502 16 18191020097534713337
21524375 3 18043802100498845217
21947302 44 17975972068571504045
2334 1 17978516664832408208
23388829 49 17115509000317133041
23402539 116 18054498381463248991
23419403 2 17181141688426123906
23526114 1 18051128090566081108
23559900 14 18201444641484221790
238 59 17977077108070506813
241688 4 15744721895297090507
25 1 17832428600646018789
2748010 2 18192159187259800237
5255222 1 18341897406670201074
6333449 129 18411135882843185685
69090 78 18411980265008267547
7364860 26 17762329219864111581
81228 2 17979067515905304498

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.58
3.14
0.96
3.13
0.3
-0.12
-1.91
0.01
-1.44
0.68
-0.22
-0.06
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.673

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$