1489253
  -OEChem-04192419293D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.0346    0.0462    0.6572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    1.2728    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -1.2495    1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    2.1250   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -0.1398   -0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.4699   -0.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.2535   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.1972   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.7216   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    1.2701   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.8513   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0034    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -2.1923   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.2342    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.2250   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    1.1821    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.2637   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    1.1434   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -0.0795   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -0.6704   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    1.1020   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    2.3623   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -1.7318   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -0.1879   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -2.7114    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -2.5643   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.4720   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -0.3483    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -1.8983    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -1.7501    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -2.1539    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    2.1425    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -2.2156   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884    2.0656   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941   -0.1095   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1489253

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
10 0.69
11 0.3
12 -0.01
13 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
22 0.37
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.47
6 -0.54
7 -0.03
8 0.24
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 5 6 7 9 10 rings
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0016B96500000002

> <PUBCHEM_MMFF94_ENERGY>
37.5156

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18342727538872487762
11370993 70 18410575102170554583
11405975 8 18408045104460869401
12011746 2 18335992986976047566
12107183 9 17691691086736808001
12236239 1 17846779594205268902
12403260 363 18335700520486949204
12670546 56 18186513306789041249
128620 24 15482673463677475385
12916748 109 17749393689413160241
13167823 11 18410291423775160335
13533116 47 18261107444551727450
13675066 3 17894640257552491381
15196674 1 18410294735205222261
15375358 24 18334018323446305971
15788980 27 18343301470366103479
17349148 13 18410577279454709882
17492 89 18271814467113592431
17834072 14 18409453599987962882
17834072 33 18412826901683026879
17862501 102 18410290289687328035
18186145 218 17967250897269979007
18222031 100 18340210687878814782
18681886 176 18201718479465871378
192875 21 18343304751842599760
19489759 90 18272930488499825011
200 152 18202565068484442695
20645477 70 18412267220368795774
21267235 1 18342469126910190415
23402539 116 18334853896855126989
23557571 272 16988003773693356752
23559900 14 18411419539985263608
26918003 58 18342174453577898831
3004659 81 18410858750226078502
3286 77 18334573555412211428
351380 180 18408039606580957373
4214541 1 18411139108949356501
5104073 3 18410015454962172737
5283173 99 18337667512798879109
5374978 207 17989486333719155000
633830 44 16008751333584998447
67856867 119 18340482356849187152
69090 78 18408041827422064271
7495541 125 17703505614508874291
77779 3 18412266138332169853
9709674 26 18411149034286838431
9971528 1 17675924317733573756
9981440 41 16887808917282566533

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
11.63
1.84
1.02
3.27
0.05
-0.23
-0.79
-0.07
-1.04
0.04
-0.38
-0.12
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.559

> <PUBCHEM_SHAPE_VOLUME>
211.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$