5316058
  -OEChem-03252313163D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.9019   -1.2167   -0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3142    0.4361    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6938    0.1944   -0.7617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7349   -0.4026    1.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6803   -0.2667    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2136   -2.2459   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.5371   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -1.8950   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    1.0678   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.3871    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    0.6823   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.1057    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.9598    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -0.0017   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.7324   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.4662    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    0.1747   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.9550    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -0.5533    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -2.8903   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -2.9003    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -2.2332   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.2781   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.2672   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -2.2846   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -2.7475    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4044    0.9765   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    1.7027    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    1.7443    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    2.5220    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.6407    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -0.3831    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.7024   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.8341   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    1.6644   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    2.3627   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  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
M  END
> <PUBCHEM_COMPOUND_CID>
5316058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
10 -0.27
12 -0.15
15 -0.3
27 0.15
29 0.15
3 0.12
36 0.15
37 0.15
4 0.12
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00511DDA00000002

> <PUBCHEM_MMFF94_ENERGY>
52.6147

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.75

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18341043133264183887
12138202 97 18261382313441319375
12173636 292 17988370354875783080
12423570 1 9192012848866168027
12491281 212 18336827494066901133
12932764 1 18260831514272073248
13024252 1 16008744749299971803
13299463 15 18200583804265622935
13380535 21 18341063933943902342
13464514 151 17250606573921839212
13839132 238 17387133065897054277
14614273 12 18339076094151024015
14817 1 13895673345791033971
15219456 202 18043539317177251439
15309172 13 18411149016900643344
15490181 7 18188487948221259099
15534591 1 16988019184109724969
15775835 57 18408328782771503440
16945 1 18124594184779627659
18186145 218 18272938228358167172
18219364 16 18410297977895254000
200 152 17703784859859585751
20510252 161 18057042625836969602
21296965 12 18187644669920567333
21501502 16 18410853244020469810
21524375 3 17534322475683951997
21639500 275 18269828727284856236
23402539 116 17676206896885949259
23419403 2 17323553715947802899
23493267 7 17458631043182364976
23559900 14 18131075935998147636
25 1 18267868281009844916
2748010 2 18413110580268240470
369184 2 13118273815242942136
5084963 1 18340206413842841306
528886 8 18272653411448338738
6333449 129 18410854386423274188
74978 22 18344147007940652608
77492 1 17130701661173857786
81228 2 17977384168077696034

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.86
2.13
1.28
4.1
0.53
-0.06
-1.84
0.45
-0.35
0.42
-0.92
-0.44
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.733

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$