56588242
  -OEChem-05042419243D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.2763    1.0104    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -2.6862   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -2.0249    0.7206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -3.8585    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -0.4026   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.2774    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.6566    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.4591    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -2.5244    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.0921    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.1573    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6709    0.0548    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.6973   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    1.8170    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -1.5752   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    3.0276   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    3.1470    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.8812    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.8658   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    3.7524   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    0.7871    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -0.9600   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -0.1337   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -2.5839    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.1464   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.3601    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -4.2687    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -4.5183    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    3.4988   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    3.7115    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    1.6075    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.5140   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    4.7880   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    1.4307    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -1.6732   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.5416   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -0.4756   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867   -0.2063   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
8
20
18
15
11
12
3
16
4
17
6
10
5
9
14
7
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.05
11 0.57
12 0.09
13 -0.15
14 -0.15
15 0.72
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.27
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.37
38 0.15
4 -0.88
5 -0.8
6 -0.05
7 -0.24
8 -0.09
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
21

> <PUBCHEM_CONFORMER_ID>
035F77D200000001

> <PUBCHEM_MMFF94_ENERGY>
68.6349

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17324979004924117841
10764073 3 14499120640093160313
10930396 42 18191561148637134834
11370993 70 18122053466948200781
11582403 64 16412647163420150976
11640471 11 17391059713872617000
12035758 1 18262221314329091984
12467345 10 17917423250454488532
12553582 1 18265609871294550491
12788726 201 17252580184440554339
13004483 165 17762053238081825587
13134695 92 18261956245594435518
13140716 1 18262800790699405395
13149001 5 18262822738146207550
13590594 115 18266466399368825609
13911987 19 17971220095813864358
14250199 8 18410576188991945933
14347332 77 17835529215764960382
14955137 171 17839217075661785467
15439362 3 18337391646849023148
17492 54 18261972798994415510
1813 80 18127417756399238654
18186145 218 18186515514897856811
20642791 105 17545869894796545640
21634736 98 18273492390339158527
22149856 69 18265065794566826987
22182313 1 18045796829255606435
22289505 5 18043804287021963989
2255824 54 18410571790565860539
22907989 373 17038387060011381501
23419403 2 14568373435655234611
23559900 14 18271800254659887434
23598291 2 18201164260864601117
238 59 18337121162439707035
2748010 2 18045518644292331802
283562 15 17975703784157329978
3060560 45 18409161108583980150
312423 11 18130797771866261257
350125 39 18047494475361866890
4409770 3 16895949142758916967
46194498 28 18260821593087491693
474 4 18263356035840167313
6287921 2 18261114140263174373
6443956 14 18339361864300940820
7364860 26 18341891896132331601
7471813 234 18130501942518516833
81228 2 17468214249206781640
84936 182 18271525411308347897
9981440 41 17836918267652624376

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
7.85
4.06
1.29
10.35
0.13
-0.01
-0.82
-2.37
-5.64
-0.23
0.29
-0.52
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.136

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$