524423
  -OEChem-09042107353D

 54 54  0     1  0  0  0  0  0999 V2000
    3.5888   -0.0077    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    0.6283   -0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974   -1.5248   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720    0.6353   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -2.1769    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -0.0205    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -0.0402    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1224   -1.5294   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    2.1572   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.5105   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -0.1464    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    2.5936    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.3706   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -0.3121    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.1826   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -0.4858    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8726   -0.0920   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0763   -0.7422    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.1470    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    0.4368   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -2.0166    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.7462   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.5586   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.6982   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -2.0933    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -3.2467    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    0.4195   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    0.1883    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.0089    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.0991   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -1.7383   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966   -1.9747    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    2.5829   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    2.6265   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.3816   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    1.5852   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -1.2337    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.0513    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    2.3002    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6862    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    2.1969    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.1879   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    1.4554   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.1147    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.3982    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743    1.2684   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784   -0.0028   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230   -1.5746    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5733   -0.2568    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    0.9973   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8615   -0.3622   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0003   -0.4260   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1398   -0.4600    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0129   -1.8332    0.2530 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  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524423

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
2
52
39
11
51
8
41
58
48
18
61
54
44
16
72
33
56
68
70
45
15
63
9
71
5
13
21
42
46
20
49
10
64
53
4
12
40
26
73
30
17
60
23
66
14
67
35
50
24
29
69
57
25
7
43
36
6
38
62
59
19
65
34
22
47
37
28
27
3
31
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 18 hydrophobe
6 1 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0008008700000001

> <PUBCHEM_MMFF94_ENERGY>
12.7535

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18343302574721493703
10411042 1 18193838142618227022
106641 1 17775278370779601466
11638347 137 15267348392286464406
12616971 3 17561075939167322069
13533116 47 18412262848234298713
13685833 64 18334014982214950767
13885169 127 18261392209916504733
14123256 10 11530481134256714087
14170010 4 18410854382545311136
14251764 18 18272655640932036497
14251764 46 17530683216718006878
15183329 4 17967532342250497185
15690457 1 18272647957425876983
16120349 18 18260830453452672332
20645477 70 18334857165668416214
21150785 3 12179846109231295163
21267235 1 18341334393110058286
21315763 28 18413107282609011341
221357 26 18260265235207671316
22224240 67 13326852228264112421
23521765 1 18413671318788082591
23559900 14 18187927338908898225
28498 318 18334011671380721719
328311 84 18113340817341709051
33532 11 18333448734048958307
4073 2 18041846245681010939
465052 167 18342178864715163950
59682541 35 12751229325348716063
59755656 215 17312820455600395683
6438161 24 17749381547092410586
8209 1 18040154024714160615

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
23.2
1.89
0.78
51.67
0.57
-0.06
-9.43
-0.71
-3.74
-0.4
-0.13
0.18
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.149

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$