49756
  -OEChem-04232405053D

 37 38  0     0  0  0  0  0  0999 V2000
    3.0764    2.4103   -0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.6028   -0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007    0.9466   -0.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.9774    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -0.2546    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.3975    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -2.3342    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -1.4387   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.2115   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.9174    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.4157    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -1.2300   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    1.1413   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.0826   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.4151   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    2.0761    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.4499    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -0.8917    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    0.5902    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953   -0.6699   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.8248   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -3.5209   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    1.7026    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.0535   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -4.3723   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.5491    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -3.1791   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    0.2728   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.5702   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.1171   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.9108   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    2.7236    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.6953    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    1.7480    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    4.3900    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    3.3252    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.5470   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
12
10
11
14
8
5
13
7
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.18
12 -0.15
13 0.08
14 -0.15
15 0.27
16 0.27
17 0.28
2 0.03
22 0.27
23 0.15
24 0.15
28 0.15
3 -0.81
4 -0.18
5 0.18
7 -0.33
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000C25C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6204

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18267026244097197882
10670039 82 17326064339445826740
10967382 1 18338803286629170298
11471102 20 18337952264349631966
11725454 13 17386551489213594245
12507560 14 18119798124050539498
12730499 353 18261676953220610329
12769317 202 18118387459327467709
13140716 1 18337109068223375458
13294875 104 18262503828429347554
13583140 156 17603583049568812905
14250199 8 18341046303530465701
14614273 12 17837502108268924562
15279308 100 18337963375852078342
16945 1 18341347612555411938
17134986 127 18409162216569153663
18186145 218 18341619170235929453
18219364 16 18335715931019329849
20304884 271 18339361984422537246
20510252 161 17908429404247815554
21041028 32 17327742790846452587
21501502 16 18265049318148976174
21524375 3 18260548905181539667
21639500 275 18337382730601729509
22094290 62 18410012122046334336
22182937 141 18268156524897264281
22289505 5 17902502697688807893
2255824 54 18195805168245013603
22892500 29 18336260137461080437
231179 274 17822851970585154565
2334 1 18124321768316199290
23558518 356 17972035000958620498
23559900 14 18271816726988264470
23598291 2 17627227854283227317
238 59 17828727735070491013
25 1 18337114449464066543
2748010 2 18197231440910842238
3060560 45 18267579118004926935
350125 39 18194134120633762642
3524813 1 18114738235536613268
43658 37 18338789104795118317
474 4 18411135793139775361
5939293 188 18410853218545759872
6333272 397 18410292527734430987
81228 2 17753897421736293147
84936 182 18201714037773836385

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
6.74
3.82
0.84
5.07
0.19
-0.07
-5.14
-1.57
-0.72
0.46
0.59
-0.17
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.83

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$