60641224
  -OEChem-04242420303D

 34 35  0     0  0  0  0  0  0999 V2000
    1.5764    2.3385    0.6549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -2.2426   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.1215   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.0078   -0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -1.2520    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.5904   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.8429    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    0.5835   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -0.1817   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.7174   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -0.9611   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.6548    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    0.1032   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.4111   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.8441    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -1.9754   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.9458    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.0214   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -0.6172   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519    0.5008   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -1.5592   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    2.6961    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    2.2857    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    2.4803    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -0.8423    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -2.4511   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -2.7697    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -1.3208   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -3.9476    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -2.4361    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -3.0402    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2218    1.5498    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    1.6820   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    0.6579   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60641224

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
24
32
4
27
31
36
12
3
26
30
10
17
2
34
22
21
15
6
8
37
29
9
18
33
5
23
13
7
14
11
19
16
28
25
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 0.08
12 -0.15
13 0.08
14 -0.15
15 -0.11
16 0.27
17 0.28
18 0.28
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
3 -0.36
4 -0.57
5 -0.9
6 0.05
7 0.33
8 0.05
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 7 8 15 rings
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
039D4FC800000001

> <PUBCHEM_MMFF94_ENERGY>
59.088

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18341333378585140504
12555020 224 18410002231063959527
12596602 18 13830121772402559558
12633257 1 18272099278878133666
13140716 1 18341617061343839769
13288520 33 18340487772823825564
13296908 3 18267866270838445829
13862211 1 18342736308667931855
14115302 16 18261119585838769196
14420673 8 18338239245965740906
14866123 147 17695637247038563536
15042514 8 18334862762073846651
15099037 51 18412825759559492101
15196674 1 18339923817541978357
15352361 1 18341050727515501126
17492 89 18265615574942645202
17804303 29 18411703192199189429
17859628 97 18408883997247050146
18186145 218 17822842190707303180
19141452 34 18411981381810514959
200 152 17418091035811680077
20281475 54 18337113457616726100
20286276 3 18191311678463956945
20403669 9 18271811173036544086
20645477 70 17989208174383337580
21065198 57 18340205309793841537
21267235 1 18411144605958706606
221490 88 18338240491589957816
23402539 116 18201994409524090021
23559900 14 18411696621363560624
3004659 81 18261397703116268918
314173 41 18411422787386558822
335352 9 18411981330318614285
4214541 1 18410856555360899956
4921388 177 16515974773277320795
5104073 3 18272091646705438104
559249 180 18191864531360884346
58051976 100 18408323297934924774
59755656 520 18334572435406967895
633830 44 16877943883839834884
77779 3 18338517555092150804
8809292 202 18409451422555568859
9709674 26 18266176321403283147

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
11.08
2.69
0.73
6.31
1.18
-0.07
4.48
0.51
-0.09
-0.69
0.04
0.07
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.083

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$