68376488
  -OEChem-04252411373D

 27 29  0     0  0  0  0  0  0999 V2000
   -5.6506   -0.6313    0.1056 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.5193   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    1.7032   -0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.8479    0.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.5929   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.1813   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -0.6709    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -0.0337   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.5886   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.7566   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.7852    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    0.5909    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.8601   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -0.3614    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -1.6315    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    0.3889    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -1.0622   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.4377    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    2.6208   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    1.7429   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.7815    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.2330    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.3501   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -0.2439    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -2.5028    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    0.8742    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -1.7050   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68376488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.55
4 -0.63
5 0.12
6 0.36
7 0.18
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 5 6 7 9 rings
6 5 7 10 11 14 15 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
041357A800000001

> <PUBCHEM_MMFF94_ENERGY>
52.5499

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060135479348113367
11471102 20 18334013917200185412
11578080 2 17914867959847200937
12107183 9 17552650148986594363
12236239 1 18202847669043304211
12251169 10 18131070428499743990
12553582 1 18410845547718513926
12670546 56 17918270965377191321
13140716 1 18192146221402321872
13167823 11 18272932730172417279
13544653 18 18187368701097113908
13760787 5 18260553333435077844
13862211 1 18335417946489279850
14115302 16 17386018285660625262
14252887 29 18272095967901784814
14386348 63 17458065975546069483
14576447 43 18269828877545642182
15196674 1 18409730621215670664
15375462 189 18413387627144030202
15536298 74 18273213131760556520
15848702 151 18272092651733338806
17357779 13 17968363598452522085
17834072 33 18272088326690475206
1813 80 18261405407548983684
18186145 218 16877662357238977761
19141452 34 18272650160337749087
200 152 18342172272061423651
20279233 1 16950566583783350307
20645477 70 18333730200124367918
21267235 1 18411708668614931038
21641784 216 17822308838070261260
221490 88 18045506562639200307
2255824 54 18338802346189873964
22646028 1 18272931626439480339
22646028 28 18413669114757995543
23175994 123 17603872208495450605
23402539 116 18410569561377470726
23559900 14 16271383919316857028
26918003 58 17822012008126023890
2871803 45 18186800245301704178
34797466 226 16343429517648393920
465052 167 18412550919948914943
474 4 18194962078944573136
5104073 3 18412826858728144833
573450 72 17775284958826851723
602551 16 15769483339536231534
77492 1 18131356340562773733
83771 10 18409165489540026412
9981440 41 17188680382639298305

> <PUBCHEM_SHAPE_MULTIPOLES>
347.33
10.05
1.78
0.83
2.55
0.55
-0.03
-3.54
-0.87
-0.99
0.21
0.59
-0.02
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.868

> <PUBCHEM_SHAPE_VOLUME>
184.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$