56592260
  -OEChem-04252408283D

 41 44  0     0  0  0  0  0  0999 V2000
    2.4542   -0.7430    2.1463 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.5397    0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -0.7345    0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    2.7798   -0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.6546   -0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    2.9255    0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.1878   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.6598    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.5663   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.6886   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.5928    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -0.7289    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.6830   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    3.4355    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.0842    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1987    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.2925    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    4.0581   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.3567    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733   -1.3362   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.6839    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -2.6635   -1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -3.3373   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -3.3979    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068   -0.9372   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -1.3993   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    4.5132    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    1.7730    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    4.5589    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    3.9055   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    4.6460   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.8257   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -3.2085    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -3.1725   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -4.3709   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -3.2733   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -3.2817    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -4.4274    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -1.2962   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6899   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952    0.0034   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56592260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.23
11 0.31
12 -0.15
13 0.05
14 0.16
15 -0.15
16 0.08
17 0.08
18 0.26
19 0.19
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 0.31
5 -0.71
6 -0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 4 5 7 9 10 rings
6 13 19 20 21 22 23 rings
6 6 7 8 9 11 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
035F878400000001

> <PUBCHEM_MMFF94_ENERGY>
88.4446

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338519608255615687
10616163 171 17906455776829085191
10967382 1 18338802333157051477
11578080 2 17241594040834642868
116883 192 18340769239147174695
12553582 1 18338528438523597567
12839892 36 18195793288386741304
13140716 1 18052533558637564600
138480 1 18410858750173350388
14178342 30 18053376892788071089
14223421 5 18337675329243199277
14790565 3 17331420674775524292
14863182 85 18047766071776887133
15042514 8 17689160010763958352
16752209 62 17901665960406867021
16945 1 17905328424975623493
19591789 44 16322038110485943513
19930381 70 18410575102434324503
20600515 1 17909824341381261744
20645477 70 18338234989626016919
20905425 154 18340778112634251284
21197605 99 15670998210558500338
21285901 2 17968923310612603525
21421861 104 18334295396118728369
23184049 29 18337673001434260780
2334 1 18410015420581607385
23559900 14 18413388756430323999
34934 24 18195525024613147733
59755656 215 18337957891311080700
7364860 26 18340491165827072132
9709674 26 18411142445917386311

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
7.21
5.07
1.04
6.6
2.53
-0.09
-4.89
0.64
-3
0.38
-0.85
-0.58
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.468

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$