60323732
  -OEChem-04182420063D

 43 45  0     0  0  0  0  0  0999 V2000
   -5.6930    0.1413   -0.0407 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    0.9978   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.5278   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    0.0007   -1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -0.6263    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -0.9793    0.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    2.1483   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    2.3338    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    3.4985   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.8513    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.2491   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.1966   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -0.5730    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -2.4682    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.8796   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -1.8446    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -2.7922    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -0.7126    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -0.1874    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.2912   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.8715    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.0285   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.6089    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    1.8652    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    2.2205    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    1.9128    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    2.0071    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    4.1451   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    3.4133   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    4.3493    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    4.4135    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.1481   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -3.2202    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -2.0981    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -3.7829    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.2713    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.1436   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1977    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.3051   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -0.7325    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    2.1360    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4590    2.0216    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726    2.4536   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  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
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60323732

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.2
11 0.08
12 0.09
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.12
19 -0.01
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.11
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
5 -0.65
6 -0.55
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
4 7 8 9 10 rings
6 11 12 13 14 16 17 rings
6 18 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0398779400000001

> <PUBCHEM_MMFF94_ENERGY>
70.233

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18270386287692787287
10165383 225 18042697272535033348
10366900 7 18260559913193151878
10937287 8 17691121956626978608
11045977 3 18187088364276525067
11089746 13 18409164403008395567
11405975 8 18409166636328228987
11456790 92 18115311042904047041
11545043 162 17530976790791755331
12166972 35 17917710171702977170
12236239 1 17775562014034665239
12403259 415 17676480632041338695
12616971 3 17988922284501921863
13134695 92 18410848833790228822
13533116 47 18335143094082769835
13583140 156 18336553810203394923
13878862 14 18263624269211328061
14251764 38 18342746174330072089
14849402 71 18336549404068083068
14866123 147 16606592841363972354
15348495 7 18261118491313062371
15848702 68 18341897428683315428
17844677 252 18411424999331613585
17868525 174 18337387145775745600
21033648 29 17531231860420384405
21033650 10 15194470605402673034
21065201 7 16515405174878107091
21315763 129 18412263905060159869
21344244 78 18270104718121256002
21792961 116 18042124255342144238
22122407 14 18270977769077182441
23557571 272 13686304560309504059
23559900 14 17748831825379693655
345986 75 17827060828636109082
4015057 19 18410849993368088795
44555599 121 18272657797491572361
474 4 18269836578711939656
495365 180 18336823195142105226
5104073 3 18187370943460602139
5895379 119 16987180248295977616
67856867 119 18272082833617188275
9777508 108 17972887144367431674
9849439 229 17836641199539861824

> <PUBCHEM_SHAPE_MULTIPOLES>
469.3
14.19
3.42
1.25
19.83
3.67
0.1
-0.26
-0.87
-6.58
-0.86
0.66
0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
990.648

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$