10360513
  -OEChem-09272321093D

 51 52  0     1  0  0  0  0  0999 V2000
    3.3906    1.9662   -0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -0.9239    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    3.8389   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.4469   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -0.4777    3.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    0.5886    0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    0.4412    0.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1594    0.5484   -0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5112   -0.9531    0.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -1.5235   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.0037   -1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.0678   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -2.6703   -0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3291    1.6609    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -2.2343   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    2.6491   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.5580   -3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -3.8084    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.0821   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.9289    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.4222    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.6297   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.2235    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    0.9665   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    2.0879   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.6702    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.0680   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -1.6451    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.8312   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -0.3915   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -3.0855   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -3.0974   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -2.0767    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.9703   -3.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -0.7306   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.3157   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -3.5640    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -4.0917   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -4.6966    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.3953   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.2229   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    1.2197    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    2.8829    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.2945    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -1.4586   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -0.0686    4.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.3093    3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.1136    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868    1.7145   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    2.8824   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3175    2.4969   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10360513

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
33
16
11
10
17
20
31
18
12
6
9
23
4
32
24
15
21
8
27
2
28
1
7
30
13
19
29
26
25
14
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.28
11 0.14
12 -0.28
13 0.14
14 -0.12
16 0.71
17 0.14
2 -0.43
20 -0.3
21 0.66
22 0.28
23 0.06
24 0.66
25 0.06
3 -0.57
4 -0.43
42 0.15
43 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 14 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
009E16C100000005

> <PUBCHEM_MMFF94_ENERGY>
55.2926

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17832703852847912558
11221954 11 17828775271478599493
11578080 2 16445343298120011076
13965767 371 17894618237133904663
14251757 17 18199769006505163135
14713325 29 17402621138999793252
14955137 171 17896581904645158442
14957384 54 18261379075283787511
15210252 30 18338522924107752245
15848702 68 17896856812775096013
16945 1 16687385582927166534
17921350 177 17608064517551953989
21864079 5 18336817663567184429
23419403 2 17026602138451654018
23559900 14 18047183056712185111
238 59 18338537286166861393
2637199 183 18335423503849451919
3380486 77 18055364543439507750
427121 178 17022908960196925043
57527452 28 14814439370596009005
5895379 119 18125714591798378249

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
7.09
3.56
2.85
15.71
0.12
2.18
-5.01
-3.14
-1.75
-1.08
-1.43
0.38
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.443

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$