3610
  -OEChem-09042104433D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.1392   -2.2816   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.4986    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.0528   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.1296   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.1970    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.0874   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    0.0477   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.0550   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.3286    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -1.0505   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    1.3072   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.9010    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.4568   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    0.3526    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.0691   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.6403   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    1.1382    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.5732    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.5076    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    1.2067    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    0.6552   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.0526   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226   -0.9675   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.7391   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    0.2149    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    1.3493    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -0.3657    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    2.1748   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.7654    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    2.4359   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -2.2093   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060   -0.3655    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3610

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
48
54
10
35
20
26
51
50
6
55
42
53
2
25
56
22
46
9
36
37
41
11
5
43
21
30
24
14
31
47
23
44
29
38
49
12
45
7
16
27
33
32
8
34
3
28
19
52
40
18
13
17
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.53
28 0.15
29 0.15
30 0.15
31 0.45
32 0.45
6 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00000E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 15625932184251846512
12236239 1 17240486913675689484
12251169 10 18334296478603227132
13214271 11 17489587874634842709
13288520 33 11241970378033462337
13551218 46 17895469224885237346
14350574 20 13551193290723711406
15042514 8 18263089967075132603
15048467 5 14907907038077234969
15375462 189 17530675511979344128
15501527 16 18344144800295956864
1813 80 16298674884956518046
187816 3 11095882657607753053
19050596 39 18187083996748114916
200 152 13984660360695251188
20279233 1 17988932171363753942
20300324 65 9943809997463097414
20374829 77 7997684273096553893
20645464 45 18201725054564871199
20645477 56 18412824681512105780
20645477 70 12901812897544759208
20767249 213 16774077379718536576
20828058 44 18334010606059936094
20871999 31 9871475279398126827
21637258 2 15574719153006898137
22926399 37 14764629707035101491
2297311 6 18337403660199097700
23402539 116 18413383250730702317
23402655 69 12751246882678857378
23403322 49 11674873390472400664
2748010 2 17828221895914005701
42 15 18040998440806412108
449060 50 18342176652975597068
5104073 3 18262527025284086152
57265010 4 18410011056963127306
5924683 9 18129090289963821910

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.67
1.34
0.93
17.54
0.41
0.02
-1.97
-4.57
-1.41
0.05
0.16
-0.06
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.87

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$