8256867
  -OEChem-04252403553D

 53 56  0     0  0  0  0  0  0999 V2000
   -5.1786   -1.1669   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.8374   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -3.2246    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.3437   -1.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.5795    0.8115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -1.6948    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -0.3014   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.2941   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.8985    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.5204    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -2.1648    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.0342   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.0774    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.0482    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -2.2665   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -1.7341    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -1.4952   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    3.6108   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    2.8487    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.9296   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -1.3974    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7102   -0.1676    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    0.5639   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    4.5481   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    4.1679    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -0.3153    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -0.8497   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4386    1.6569    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    0.6541    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    0.1195   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207    0.8714    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -3.5585    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.6331   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -2.6076   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -1.6594    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    3.9145   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    2.5669    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.0083   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -1.0902    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -0.6500    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    0.5729    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4511    0.9952   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6087   -0.1524   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    5.5745   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    4.8987    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.4794    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.4323   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572    1.2422    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6879    2.4066    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443    2.1631    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    1.2399    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464    0.2890   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.6263    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 28  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256867

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
25
12
32
13
19
26
30
22
16
27
11
15
29
28
17
34
33
10
4
20
2
31
18
3
7
5
23
6
21
14
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 -0.18
11 0.03
12 0.63
13 0.47
14 0.09
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.28
24 -0.15
25 -0.15
26 -0.15
27 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.63
51 0.15
52 0.15
53 0.15
6 0.03
7 0.44
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
6 11 15 16 17 20 21 rings
6 14 26 27 29 30 31 rings
6 4 5 7 8 9 12 rings
6 8 9 18 19 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
007DFD6300000001

> <PUBCHEM_MMFF94_ENERGY>
104.8128

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340197497654538050
10165383 225 16889243741106104391
10439779 11 18413106178369893497
10675989 125 18261959647662597836
12166972 35 18200875205508133075
12788726 201 18335137592646291160
13004483 165 18337944584969608698
14466204 15 18409448077319299267
14849402 71 18335424621147707677
14955137 171 18192731148493127818
15210252 30 18188772868078141796
15238133 3 18261403247428535199
1601671 61 18335698381820219130
17980427 23 17774156945785602095
18365409 1 16914806196715009799
20642791 178 17824833470942961750
21033648 29 17988349477171912451
21298829 104 18271249322990610409
21814621 53 15069161421305778836
23558518 356 17974279929241630098
24771293 8 18127398154674797832
3178227 256 18335434461081203345
58260988 647 13840535204200989376
6086070 43 18411416259337189903
70251023 43 18192149287746383682

> <PUBCHEM_SHAPE_MULTIPOLES>
610.4
12.51
4.62
1.59
14.66
5.22
0.42
-0.59
-2.32
0.72
-0.34
-0.64
0.22
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1337.974

> <PUBCHEM_SHAPE_VOLUME>
328

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$