6835
 OpenBabel05082101303D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.8314   -1.9757   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.4159   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    0.3270   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.7342   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    1.3052    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.7364   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -0.6272   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    1.7798   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    0.6297   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    1.2199    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.8215   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    0.1566   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -2.6120    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.5991   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    2.1334    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4715   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.5186   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    2.7585   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.7130   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    1.9776    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -1.6359   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    0.0924   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.8901    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.5222    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.9656    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 5 8 9 10 rings
6 3 6 7 11 12 13 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>
00001AB300000002

>  <PUBCHEM_MMFF94_ENERGY>
61.7105

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040434403841448548
108231 29 17981609582804855155
10967382 1 18411700997465411972
10980938 120 18338519620971277297
11132069 177 18343014502031360224
11471102 20 18410005520681750005
12202030 40 16372723659775514883
12326174 3 17677041339758132714
12491281 212 18130239214952402696
13221675 6 18342740693565855295
13380535 76 18339360889575089902
14144814 61 18343021073246978969
14251717 144 18409444782451720263
14325111 11 18341332274789276508
15279307 12 18342739602760401535
15309172 13 18187365466860236816
15442244 35 18054230925269835017
15490181 8 18265343982817025340
15536298 74 18130788941149769492
15775835 57 18343308071451502933
15852999 172 17240198846119605467
16945 1 18338514136292668133
18186145 218 18409448102625080996
19422 9 18202567276044956927
200 152 18201425996345576181
201361 129 18338522928148784385
20645477 70 18340200787747011239
21267235 1 18343029890825296407
21524375 3 18411416258661670534
22445834 79 18339081471766394835
2255824 54 18334580135671139828
23236772 104 18343865519825787027
2334 1 18267585886709763748
23402539 116 18271515503092712732
23419403 2 12621205795441437517
23463225 33 18411699855215185788
23552423 10 18411133611195811293
23559900 14 18340775944646529068
25 1 18408606959023472294
2748010 2 16756061087096997296
2871803 45 18338507655783409999
3071541 236 17900809754581961058
3312278 4 18341612650792117719
353137 74 18413101784159283481
528886 8 18410852183273979816
57096353 35 18199746006596844093
63268167 104 18411983524709253097
7364860 26 18200315398922074678
77492 1 18202844348711876509
7832392 63 18127697028126239305
81228 2 17466506032954273898
9981440 41 17480844755955990224

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.45
2.18
0.82
1.35
0.93
0.07
-1.44
-0.31
-0.79
0.55
0.22
0.21
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.096

>  <PUBCHEM_SHAPE_VOLUME>
155.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
