56593027
  -OEChem-04172420433D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3532   -1.7281   -0.1580 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -1.1414   -1.4316 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.3573   -0.7838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250    1.6619   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.4881    0.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300   -0.5785   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.2003   -0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    0.3768    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    2.5336   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -2.8906    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -2.5579   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.7105    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -1.0537   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    0.7870   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    1.2378    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    0.7957    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    2.5455    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    1.5544   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.3942    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    1.1232   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -0.8256    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195   -0.0669    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.7379   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -3.8496    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -2.9205    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800   -3.0934   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -2.8011   -1.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.5267    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -1.8772   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -0.5644   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -0.7998    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    3.4912    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    2.4821   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.0029    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.7263   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.7527    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593027

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
12 0.3
13 0.3
14 0.64
15 0.23
16 0.05
17 0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.08
23 1.3
3 -0.34
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.36
6 -0.66
7 0.83
8 -0.71
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
5 6 10 11 12 13 rings
5 7 8 9 15 17 rings
6 16 18 19 20 21 22 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>
1

> <PUBCHEM_CONFORMER_ID>
035F8A8300000001

> <PUBCHEM_MMFF94_ENERGY>
63.1728

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11095884895249089911
10087517 78 9439394718668166915
10595046 47 18334860502920951428
10616163 171 18410288104092527203
11056379 131 18337954467942700437
11089746 13 11169912822898172896
11393246 34 17989486320924340127
11524674 6 17060616690207962495
11545043 162 17918269848801602721
11796584 16 18341892948436118828
12236239 1 18113900433846627116
12592606 108 18339922745130281735
12760667 363 18341611564519047047
12916754 54 18413390951190839177
12969540 114 14417853661214687776
13167372 99 9655577405461558974
13288520 33 18412262844213676837
13402501 40 18201722855436776831
13740256 8 18413107290175689601
13911882 115 17918000451478975126
14251751 18 18343305868428608030
14461889 52 18341603876627509512
14576447 43 18259699000004773146
14598715 104 12108085430572798422
14931854 50 17968644000347271747
14951699 99 9222645797384675774
15188451 53 15768920420518038903
15196674 1 18409444830018347777
15250474 111 18188195499297477514
15352361 1 18337949103897416691
15537594 2 18186523168371420715
15880784 105 18202003265303270169
16120349 21 18340496642881020355
18681886 176 18409162251477726280
193927 3 18342746238141885063
20621476 21 17988653977716034750
21054139 6 18186518800590400242
21267235 1 18335987545188887627
21623969 137 17203894050539555694
221490 88 18263364848775520401
22393880 68 18260256443520249677
22950370 63 18340208591475695393
2297311 6 18342742909647784053
23035841 295 18410011005312633081
23379529 103 18340493377450717822
23402539 116 18335416854965939956
23522609 53 18122659177449049185
23557571 272 18130507414280711928
23559900 14 18411691114930995001
238078 22 18408884027575058801
25122255 55 18202009814975655862
2838139 119 14129051539111751414
2871803 45 18187637059444169339
3004659 81 18114736127171393827
335352 9 18409442606127011493
4214541 1 18408880742215117041
465052 167 18201161056365259574
5104073 3 18273492390170464704
559249 180 18410570665880235663
59755656 215 18411133598379903679
7062679 117 18408323289149681264
7495541 125 17846776326120531936
7970288 3 18197492038157665575

> <PUBCHEM_SHAPE_MULTIPOLES>
419.85
14.91
2.74
0.86
7.26
0.02
-0.01
9.97
3.51
-3.42
0.12
0.73
0.23
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.093

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$