54703200
  -OEChem-04162401593D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.6328    2.6044    0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -2.6551    0.0008 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -2.5537    1.0861 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -2.5551   -1.0826 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -2.3303   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -1.1692   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    2.2516    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.2945    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.0607    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -0.5609   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.2185    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    1.6624    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    0.0011   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    1.3801   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -2.0542    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.2615   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.0304   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013    1.9883   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.6141   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -2.0148   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.0408   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    1.6809   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    3.0820   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    1.6777    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.2616   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.06
11 -0.14
12 -0.01
13 0.3
14 -0.15
15 0.17
16 0.12
17 1.16
18 0.62
19 -0.14
2 -0.34
20 0.14
21 0.15
22 0.37
23 0.15
27 0.45
3 -0.34
4 -0.34
5 -0.53
6 -0.57
7 -0.49
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
5 1 9 10 12 13 rings
6 7 10 12 16 18 19 rings
6 8 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
44

> <PUBCHEM_CONFORMER_ID>
0342B46000000001

> <PUBCHEM_MMFF94_ENERGY>
40.3286

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.666

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16897365915664410210
10608611 8 18410009905869927653
10616163 171 18411420643728366685
10967382 1 18410575101885243557
1100329 8 18120935010166830995
11578080 2 16952519196660376494
11680986 33 18338519633908959161
12382932 28 18411980239243842617
12553582 1 17833265324731658314
12839892 36 18338216246504860098
13140716 1 18337395920404260099
13380535 21 18410862035950211625
13380535 76 18335701684449148520
14178342 30 18410846676994427593
14223421 5 18410012104776859301
14787075 74 17770779323105836872
14790565 3 18122073257989364805
15042514 8 17833269001677201562
15196674 1 18410574015580452928
15442244 35 18195528095245667649
15536298 74 18342458110508694180
16945 1 18338798888324488576
193761 8 18338517417674276804
19591789 44 18267867366361093972
20028762 73 17480868949048410574
20510252 161 18127696134710017880
20645477 70 18339918204478769125
20739085 24 17761524420571986153
20905425 154 18413111645214297806
21267235 1 18338244850427842691
21421861 104 18042400227420776728
21501502 16 18411415081772072573
21650355 55 17109578793433418090
221490 88 18409739443236992642
23184049 29 18193837041903527047
2334 1 18410855507388671781
23366157 5 18113621136618717530
23402539 116 18198336458755250788
23463225 33 18410572855585699276
23558518 356 18261399953246381355
23559900 14 18269550542780465522
2748010 2 18338800129628007516
2871803 45 18338793545770054119
3312278 4 18413392050887011657
335352 9 18122624955180361013
34934 24 18412258441745656429
43471831 8 18336542811134469562
4409770 3 13226892795783483573
474229 33 18194118744893325512
5104073 3 18410573985167581680
58051976 378 18339922726710125085
6138700 20 18338805516598288670
7364860 26 18341049601854040508
74978 22 18266741281744166865
7832392 63 18339360756199079593
81228 2 17263005749457804298
9709674 26 18340488863777362167

> <PUBCHEM_SHAPE_MULTIPOLES>
371.92
6.55
3.42
0.67
0.47
1.09
0
-1.56
-0.01
-0.46
0
-0.07
0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.023

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$