19165
  -OEChem-06191302423D

 26 27  0     0  0  0  0  0  0999 V2000
    0.3192    1.3530   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -1.0458   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.8322   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.5126   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -0.2344    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.6435    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.6184   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.1102    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -2.4831   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    0.0484    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.4742   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.6909    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.2652   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.8478    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216   -1.1538   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.6376    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    2.6916    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    1.7419    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -2.8044   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -3.1043    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.6631   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    0.1758    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.9270   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -1.1401    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -0.3872   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533   -1.4224    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 8 rings
6 7 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00004ADD00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 15841551860208252088
11578080 2 17970038193211498180
11769659 78 18336824290031666055
12346177 29 18201990032820156895
124424 183 16917066607884556224
12500047 106 18200590285418816729
12932764 1 18113615681488272228
13221675 6 18114186315127259712
13296908 3 17131833170550614598
13538477 17 18408041810015270309
13581323 91 18343300344741819537
14144814 61 18408605842184353649
15279307 12 18262238815677309739
15375462 189 18113621170567051552
15653759 3 17489869336441678330
15669948 3 18411422829813953503
16752209 62 18336812114358499101
16945 1 18342175540405156221
17804303 29 18273219689948705633
18186145 218 13407069271736295500
18522851 12 18260272936178939674
19049666 15 16915394190469011428
19107657 47 14764347106951045594
19422 9 18187372021032928634
200 152 17167857556553776096
20279233 1 17203888543969098876
20281475 54 18409727357293694422
20291156 8 18263927816204339635
20361792 2 17676481756937842972
20442098 301 18411980273529909670
20645464 45 17275382084336771969
20645477 70 16226036765320579602
20715346 28 17132113554447461004
21634736 98 18117000090190218646
21639500 275 16443641210737614860
21713013 43 15502381140216870619
22169311 14 17632574937704757090
22445834 79 18260264114294722443
2255824 54 17894921775573983316
232386 152 18411136952379713356
23402539 116 17240480274394624124
23463225 33 18261674779165513190
23559900 14 18059579049371143188
23598291 2 18187094961346168812
449060 23 18409448102609393006
465052 167 18115888424385341435
474 4 17606413295974283300
53748568 43 18113339691105371826
568465 68 16988846094316431494
5902787 121 18343299305486477576
7364860 26 18126849519541756336
74978 22 18410569608806928805
77492 1 18113622278621075940

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.74
1.73
1.09
1.75
0.61
-0.14
1.68
-0.46
-1.77
0.15
0.79
0.05
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.303

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$