71005937
  -OEChem-05072405513D

 27 28  0     0  0  0  0  0  0999 V2000
    2.8031    2.7250   -0.1545 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.6809    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -0.3582    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -1.6872   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    0.0328    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.9681   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.3692    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.9259    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -2.8065   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    0.1726    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    0.2701   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.5117    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.5496    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.6470   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.7869    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -2.9922   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.1331    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.8051    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -2.7321   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -3.7812   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0085    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.1657   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    1.3691   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.5774    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.6584    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    0.8317   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    1.0804    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71005937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.15
11 -0.15
12 0.48
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
2 -0.62
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
3 0.31
4 -0.14
6 -0.15
7 0.17
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 3 4 6 7 8 rings
6 5 10 11 13 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>
1

> <PUBCHEM_CONFORMER_ID>
043B76F100000001

> <PUBCHEM_MMFF94_ENERGY>
42.9686

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18187925024042896973
11471102 20 18338232648425806838
11725454 13 16808657020681033373
12236239 1 17632290125823280755
13134695 92 18045492024422712646
13140716 1 18338230574616142090
13380535 21 18337681930977217822
13380536 305 18411422769879927862
13538477 17 17346020191952429975
13583140 156 17023446647063261288
14897335 6 18341607165939552162
15219456 202 18113621149213371649
15309172 13 18408606967592314299
15342168 16 18336556018032882421
15775835 57 18201718457321219509
16945 1 18339080359106465218
1741750 31 18198622336094493288
1813 80 17555469327255684950
18175812 5 17894918399381444311
18186145 218 18343023272233110044
18219364 16 18335985375513316160
19049666 15 17533773793680076197
19422 9 17775281625953400631
20279233 1 17749111050157297675
204376 136 18337391646874792544
20510252 161 17621036899291198880
20645477 70 18266451010822471759
20715346 28 17894636937189207265
21499 59 18413105095283715156
21501502 16 18339073916903538542
21524375 3 18340199808198951282
21639500 275 18411972551067805333
21730867 7 18334578992761640999
22096605 113 18336537270415713093
2255824 54 18270120106625281350
22854114 111 18411136905050670376
228727 97 17489588969756525249
23419403 2 17123449424243253855
23557571 272 17168438069176999511
23559900 14 16516250613304560706
25 1 18412265042994274324
2748010 2 18337685207810677610
3060560 45 18269271275021767838
474 4 18413670214243282224
6333272 397 18411138073381995387
633830 44 18059027102570208693
77492 1 17632290125807475987
81228 2 17686904225484775866
8272917 22 18126854798493704959
84936 182 18131060537348869624
9981440 41 16983181552360023752

> <PUBCHEM_SHAPE_MULTIPOLES>
296.44
6.1
2.29
1.01
1.62
0.55
0.01
-3.02
0.08
-2.29
-0.11
1.01
-0.12
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.632

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$