69996286
  -OEChem-05032421253D

 31 32  0     0  0  0  0  0  0999 V2000
    4.5026   -1.6074    0.0481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -2.0477   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.4896   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    1.9709    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.4339    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.0843   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.2067   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.7004   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.3049   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107   -0.6617    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -1.6721    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.6484   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    1.0418    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.1893   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    1.4919    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.7426    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.5950    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.4098    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.9224   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    0.7566   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -1.5052   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117   -0.8742    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    0.2274   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -2.5296    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.9576    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.4870    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    2.9400    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -2.2404   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    2.5374    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    0.9382    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.5502   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69996286

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
12 0.62
13 0.12
14 -0.15
15 -0.15
16 0.19
17 -0.15
2 -0.53
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
4 -0.55
6 0.14
7 -0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12

> <PUBCHEM_CONFORMER_ID>
042C0EFE00000001

> <PUBCHEM_MMFF94_ENERGY>
40.9018

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409167731280898364
10967382 1 18340763857643005396
11132069 177 18130782399445248103
11471102 20 18412259570836609228
11471102 22 18339089297128191041
11543360 7 16153434960471911542
12032990 46 18409168813607226252
12236239 1 17489584602381479151
12251169 10 18201158848968307895
13140716 1 17908695481988679864
13221675 6 18411696612562311054
14115302 16 17531253889123041599
14787075 74 17752208550253135906
14790565 3 17472425825023175700
15196674 1 18411980243370186565
15309172 13 18202563990469075367
15653759 3 18187081767127318699
16945 1 18269545199530231308
17804303 29 18412267198904294244
17844478 74 18408604772737581397
200 152 18059847377321014101
20028762 73 17986956443786138271
20261772 1 18201719595508807871
20510252 161 18201435852847484824
20645477 70 18342168964504401343
21029758 27 18335425672860976468
21267235 1 18412268311828558902
221490 88 18409451375738345920
23184049 59 18272374204225033055
2334 1 18341326708733246012
23402539 116 18413383238199416431
23463225 33 18411419544021722548
23493267 7 17895743011743555725
23559900 14 18186800283813926498
26918003 58 18186515531576670115
2748010 2 18341603759888373732
2871803 45 18260824886715581251
465052 167 18338525230605124471
5104073 3 18269265782301499840
8809292 202 18187368744215832475

> <PUBCHEM_SHAPE_MULTIPOLES>
325.86
7.77
2.13
0.82
1.64
0.6
-0.07
-2.76
-1.33
-0.19
-0.04
0.39
-0.17
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.288

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$