11338803
  -OEChem-05072404133D

 48 51  0     1  0  0  0  0  0999 V2000
    1.8454    0.7529   -1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    0.6705   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -3.6010    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    2.8715    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.3040    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.6333    2.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581    0.5021    0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -0.8732   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    4.7667    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -2.2366   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.1360   -1.8417 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1411    4.9032   -0.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.3618   -0.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7260   -2.0148   -1.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3549    0.1481   -0.3524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8206   -1.1708   -2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.5975    0.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0382    0.4283    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.2003   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -3.4615    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    2.0665    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.4533    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.0015   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.0336   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.2602    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -4.8291    2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -0.1732   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    4.2274    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.3759    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -1.7610   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -2.8651   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.6956   -2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -1.0093   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.0354    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    2.2338    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    2.3630    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    0.4648    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.1775   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    0.2695    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    0.5474    2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -4.8064    2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -4.9281    2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -5.6772    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    5.9149   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    4.4113   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    0.7632   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6702   -0.6702    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908    0.9672    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11338803

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
2
9
7
6
10
4
8
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.26
10 -0.36
11 -0.49
12 -0.8
13 -0.05
14 -0.05
15 0.65
16 0.46
17 0.14
18 -0.14
19 0.1
2 -0.68
20 0.78
21 0.28
22 0.08
23 -0.15
24 0.09
25 -0.15
26 0.28
27 0.63
28 0.78
29 0.28
3 -0.43
30 0.1
31 0.1
37 0.4
38 0.15
39 0.15
4 -0.43
40 0.45
44 0.37
45 0.37
5 -0.57
6 -0.53
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 12 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
6 1 11 15 17 18 19 rings
6 18 19 22 23 24 25 rings
7 1 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00AD043300000001

> <PUBCHEM_MMFF94_ENERGY>
109.0342

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.789

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17975122150594803572
12788726 201 17618802253218132621
13140716 1 18196929087839578005
13149001 5 17909862012655310644
13583140 156 18338532871831492201
13911987 19 18044688406351179702
13955234 65 18409449198464071387
14114206 34 17617987601086147727
15163728 17 17977398444797440597
15439362 3 18196936797475588708
16945 1 17773898513044482436
18681886 176 16917061191962405829
20626108 58 17986090939007927375
20691752 17 18125752039891771644
21421861 104 18058177124611509315
2255824 54 18272936063204111317
23419403 2 16617076100312373964
23559900 14 18273214222914254365
23598288 3 16968327824178149746
23728640 28 16392675139875192210
238 59 18270417099255217139
283562 15 18193286196117453292
394222 165 18130216185490787675
4058900 60 18267031733166363137
463206 1 18262242106050091563
474 4 18199185264399270925
484985 159 16532850790795480215
70251023 43 17982750570679192318
9981440 41 16552252223723873584
9999458 23 18340766047775737397

> <PUBCHEM_SHAPE_MULTIPOLES>
529.04
6.63
5.79
2
14.99
2.94
-0.11
-2.38
0.98
-6.78
-2.76
-0.31
-0.75
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1150.83

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$