55835032
  -OEChem-04252400553D

 39 41  0     0  0  0  0  0  0999 V2000
    0.3017   -5.6400   -0.0527 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    3.4911    0.0019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.2895   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -0.4525    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -1.0193   -0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -0.3200    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.3415    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -2.0104   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.6603    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -3.3547   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -2.6545    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.0273   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.1926   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -4.3489   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.9987    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.1908    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.0198    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192    1.2049   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.6739    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    1.1896    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    2.3748   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    2.3672   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    2.2892    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    3.6791    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    4.4010    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    3.6913    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.0694    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.7131   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -2.4745    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.3758    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -4.7744    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -0.8850    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.2530   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873    1.1847    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    3.2901   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    1.7289    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    4.1991    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4849    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    4.2070    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55835032

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
21
25
17
4
20
22
3
19
2
6
8
24
12
23
18
11
15
10
9
5
14
13
7
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.15
11 -0.15
12 0.09
13 0.54
14 0.19
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 0.4
2 -0.19
20 -0.15
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 0.16
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.55
6 -0.55
7 -0.62
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 12 17 18 20 21 22 rings
6 7 19 23 24 25 26 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0353F99800000001

> <PUBCHEM_MMFF94_ENERGY>
81.8883

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17546164104198755999
10483366 6 18267318534656323494
10937287 8 18338796818118233164
11059845 2 18052225648949843144
12107183 9 18263909099438380416
12173636 292 18122623026935431806
12769317 202 18341043034553879833
12788726 201 17765135551326928718
12925494 130 18337955563798132433
12978246 48 18337386162012275456
13590594 115 17329720820722998283
138480 1 18050567344031070292
13944108 23 18118974576877539788
13965767 371 18041271115110472396
14251764 75 18341624736693803065
14466204 15 18337664214395150338
14790565 3 18338519749941894732
15081414 286 18052258397220301478
15082195 135 18195221375247919509
151778 21 18410011039535740985
15320467 1 17906171011734054033
15400415 2 18338797922237454753
16087824 20 17042327138650423713
18785283 64 18337107852431340299
19930381 70 18337670819886552865
21133410 127 18040718026197476084
21860390 5 18055914294804681487
23559900 14 18194117413543394523
23845131 108 18335138743450165443
245318 6 17824274901687994989
24771293 8 18127949963958398178
4015057 19 17975687300193770989
474 4 18412543180718235571
58902169 19 17553173543315106397
6371009 1 18195220408067627710
653340 110 17547845713203244520
6700243 42 16684051825011737852
7808743 9 18050285079181706840
79837 15 18120373421754894338
9777508 108 17980194511372140520
9981440 41 18337106877679168099

> <PUBCHEM_SHAPE_MULTIPOLES>
493.84
10.3
7.55
0.64
5.38
5.15
0
-14.38
0.73
-3.7
-0.16
0.17
-0.09
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.014

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$