51374296
  -OEChem-05082413223D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.0518   -1.1687    2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.0284   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.2212   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.6965    0.3607 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.6534   -0.1819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772   -1.2540    0.7297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7482    1.5989   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -1.4994   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -0.5944    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    2.6348    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.2325   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -2.8549   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.1170   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.5350    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.5100   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.1419    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.6195    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.5156   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.1754    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.5627    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -2.3209    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.0196   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.6575    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.9783   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    3.2254    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    2.1581    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    3.3263   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    2.7978   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    1.4900   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    2.9300   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -3.5108   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -2.7415   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -3.3582   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -1.7146    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.9955   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.9545    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    2.0190    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.8066   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.9863    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
51374296

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
030FE8D800000002

> <PUBCHEM_MMFF94_ENERGY>
38.4368

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18041832905576114013
11715629 250 18334854991660207212
11759241 127 18054219110036525444
12173636 292 18270391669197294109
12670546 56 17823115957056643904
12932764 1 18410863143956958626
13764800 53 17531261529885692353
14386348 128 18190175677058284949
15775835 57 18188770518388217505
16945 1 18127411142254707770
17134986 127 18048023074467366181
17357779 13 18125983091831173495
17357990 137 16733270053979026420
18186145 218 18341619153129958840
18522851 268 18202282545419777958
19433438 38 18272651294330265334
20671657 1 17973997358657400979
21501502 16 18335126575464638738
21524375 3 17972033639733231179
21713013 43 17917159393560389150
22802520 49 18130782352163801616
23114952 82 18269854068198538572
23402539 116 18189884499481323279
23557571 272 18266731562265065095
23559900 14 18129379303309607174
25 1 18194405485136041745
2637199 183 17983299218750096865
4028521 119 18260255340061613277
465052 167 14044055025994227407
57210444 14 18057609750746645935
6442390 28 18115603551841339587
7399639 24 17770763908525824728
81228 2 18261950860100981283

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
6.76
2.73
1.38
3.18
0.15
0.2
1.68
-1.83
-3.53
-0.71
0.19
-0.12
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.089

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$