5352899
  -OEChem-10261506393D

 26 27  0     0  0  0  0  0  0999 V2000
    0.5314   -2.0400    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -2.2132   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.2858    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.0800    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.9391    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.0954   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -0.4043   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -1.0731    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.6258    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.5517   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.8173   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    0.7622   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    2.5738    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1718   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.6719    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.7078   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -1.0352    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.0215   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -2.0795    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    1.9891    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.5021   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    1.3829    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.3940   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.3939   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    3.6331    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    2.9230   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352899

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.63
11 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 0.03
4 0.14
5 0.05
6 0.09
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 6 10 rings
6 3 6 9 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051ADC300000001

> <PUBCHEM_MMFF94_ENERGY>
34.281

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411986879432204121
10608611 8 18335137626895233645
10967382 1 18410575106153778632
10980938 120 18410572924537258573
11471102 20 18410289199166431541
116883 192 18055076454196440349
12346645 6 18413670222780215855
12654215 9 18409731780793498156
13140716 1 18121771987887467792
13380535 76 18264485276851751747
14251717 144 18411695500318755767
14648413 74 18335706108360512995
14897335 6 18341046432236780327
15442244 35 18268995289218749049
15501101 241 18259985968096975389
16945 1 18338800125570150656
18186145 218 18343592849732467117
193761 8 18194402187134168072
20606313 2 18410572877276742103
20645477 70 18412543189661747519
20871998 22 18126567821358420342
21524375 3 18047745181081793583
21639500 275 18339626949861499501
221490 88 18336553806319910243
23402655 69 18343017809588759981
25 1 18336545035495083628
2748010 2 18194671584572931420
3060560 45 18060145327296770918
3071541 12 18339364162029069532
3071541 37 18335145323118062092
5104073 3 18409169913952441179
528886 8 18267300018229338328
53812653 166 18340767168894037584
54173680 148 17329427242681557706
602551 16 16081953541082229537
63268167 104 18412268354261033505
7364860 26 18413389843051788086
7832392 63 18342172327695584079
81228 2 17835815092370291138
84936 182 18059009626411962081

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.52
2.56
0.6
10.16
0.22
0
1.19
0.07
-2.34
0
0.02
0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.31

> <PUBCHEM_SHAPE_VOLUME>
154.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
