70371156
  -OEChem-04272400463D

 29 30  0     0  0  0  0  0  0999 V2000
    1.1618   -1.4149    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    0.1043    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -2.0307   -1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.8581    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.6617    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -0.1833    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.1080   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.8470   -1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    0.2884    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    0.0252    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.3164   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.6594   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.1007    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.2751    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.2863    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -2.2902   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -3.6114    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    2.9362   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555    1.1313   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.1478    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.7808    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    3.2898   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    0.8040   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.1879    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.4375    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -4.0511    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -4.2901   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.4730    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.1510    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  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 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70371156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
10
2
9
15
14
12
3
8
7
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.66
17 0.06
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.45
3 -0.57
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0431C75400000001

> <PUBCHEM_MMFF94_ENERGY>
54.6731

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409444799942864748
104564 63 17691970783465676182
10871710 139 16456877363298748636
116883 192 17763170341758872589
12236239 1 17703791435386255745
12326174 3 18342177704978846814
12346645 6 18410573989509988325
12553582 1 17619076027356054371
12592029 89 18409726266055405771
13132413 78 15818201926758451863
13760787 19 18060418036972911725
13836976 161 18337107964153010269
14251717 144 18411135835704034017
15207287 21 17967529073400674283
15219456 202 17968088720640652805
15279307 12 18131627902765736031
15309172 13 18337955691828765480
15375358 24 17968090920043463113
15502708 68 18410575089079378648
15775835 57 18336826519251827836
16945 1 18409730634089945208
17138139 8 17484769926768362359
18175812 5 17749108945227950001
18186145 218 18271809081108285452
19049666 15 17898566480304952781
19786989 88 18408317796218883949
200 152 18341325669636022929
20201158 50 18186800253627868833
20344682 1 17967529103460417285
204376 136 18338797943753430472
20645477 70 18335411340829123823
21160774 45 17976819019037618031
21524375 3 18262518220743274440
22713019 99 18200888309553248796
23419403 2 16764292903237194214
23530152 11 18339081604710219686
23557571 272 16878223057067288957
23598291 2 17700713760753532505
257057 1 17544751227472392794
2748010 2 18191040073569999498
3060560 45 18410292523407906300
33824 294 18408885135676556051
4340502 62 18342746260397488811
495365 180 18266436828703647793
58051976 378 18411694405117893615
5845 1 12469457389739718630
633830 44 18059593406677193509
7364860 26 18340489962961636804
77492 1 17704071798045486529
81228 2 17328011582789766280
81539 233 18407758140204607663
8272917 22 18341619170557851757

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
5.81
2.86
1.11
4.11
3.08
-0.08
-2.58
0.26
-2.22
-0.48
0.46
0.1
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.101

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$