54705695
  -OEChem-05032421033D

 25 26  0     0  0  0  0  0  0999 V2000
    4.2242   -1.0612    0.0748 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -2.4250   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    1.8361   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    1.7410   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.3308   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -0.3896   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    1.0099    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.0481   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -0.8985   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.1666   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.0757   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    1.7056    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559   -0.8515    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.3835    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    1.0047    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -0.3409   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -1.9296   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    2.7540    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -2.1602   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    2.7905    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -1.4288    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.2844    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.1700    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    1.5387    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.7899   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705695

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.62
11 -0.15
12 -0.15
14 0.19
15 -0.15
18 0.37
19 0.15
2 -0.53
20 0.15
24 0.15
25 0.45
3 -0.57
4 -0.55
5 -0.12
6 0.03
7 0.12
8 0.05
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0342BE1F00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5693

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411693301005797992
10967382 1 18267019642669296780
11132069 177 18271799163822622499
11471102 20 18411131480675767759
11543360 7 15574722429645094230
12032990 46 18408888446726939619
13140716 1 18339078172889010161
13221675 6 18338515343157502650
13380535 76 18266171721978612397
14144814 61 18410854373675528832
14325111 11 18410853256915784812
15196674 1 18410854364959181972
15219456 202 18341608226601509856
15309172 13 18342744030898213331
15442244 35 18411134719329022170
15536298 74 18343300396772076488
16945 1 18267297827553411140
17804303 29 18412827954440611612
17844478 74 18187649136865844609
193761 8 17402048297710217991
19422 9 18113341894718980724
200 152 18059845182566391173
20510252 161 18272651250900837217
20645477 70 18411972572869904159
21029758 27 18260276273289251532
21267235 1 18410301310995642926
21501502 16 18411701001945294444
2334 1 18411134740519314381
23402539 116 18343009012947209167
23463225 33 18409449202041756516
23559900 14 18271523088711787014
2748010 2 18410568461976775365
43471831 8 18262233300923847674
5104073 3 18410570661316471288
528886 8 18267575827938457160
69090 78 18272645796371440303
7364860 26 18270679908789726240
8809292 202 18260552272161846691

> <PUBCHEM_SHAPE_MULTIPOLES>
284.7
6.18
2.04
0.68
0.09
0.16
0.06
-1.1
0.87
-0.17
-0.09
-0.3
-0.04
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.601

> <PUBCHEM_SHAPE_VOLUME>
156.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$