5412990
  -OEChem-04192416203D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.5321   -1.6168    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.7677   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -2.0891    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.6933    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    1.1396    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.2194   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.6713    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.5658   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    2.6277    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -1.2415    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1777    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    0.5370   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    1.0764   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.2951   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.6446   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    2.8965    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    3.1015   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    3.0819    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -2.2505    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    0.4468    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.1515   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    1.5360   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    1.7819   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.0145   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5412990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.71
11 -0.15
12 0.14
13 -0.15
14 0.08
15 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
3 -0.57
4 0.03
5 -0.17
6 -0.12
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0052987E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.257

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412258454293214496
10967382 1 18338516335300053857
11132069 177 18412538821178542184
11769659 78 18409443730369491850
12032990 46 18337394958257842891
12382932 28 18340768234077484657
12932764 1 17385711500404469140
13140716 1 18411141380633401081
13221675 6 18409731733485443954
13380535 76 18341048506563611583
14115302 16 18259993673178633701
14325111 11 18338234967750455020
14790565 3 15090596835051374859
14911166 2 18410004404137848741
15196674 1 18410574023806163301
15442244 35 18193272997176764898
15536298 74 18342458192345298312
15775835 57 18187086113597220990
16945 1 18410857616207058121
17804303 29 18413393120507447828
193761 8 17690279309527574023
20201158 50 18342175540104488950
20510252 161 18128534873092744560
20588541 1 18341615875969633215
20871998 184 18201721768820145679
21267235 1 18410020952409833319
21501502 16 18338520845126627404
2334 1 18194683897974987617
23402539 116 18271233937905871173
23463225 33 18336829783257927308
23552423 10 18188490297283143604
23559900 14 18342171147244163888
2748010 2 18267300018150106509
3312278 4 18408887360105384611
353137 74 18336540504663418841
5104073 3 18410856598352524984
528886 8 18411414007829821139
54173680 148 18409731789441526507
69090 78 18343014476372209391
7364860 26 18197780101613772712
8809292 202 18334298681742316218

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.42
2.22
0.6
1.67
0.42
0
-0.85
-0.09
-1.06
0.04
-0.01
0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.143

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$