156052
  -OEChem-03252311323D

 27 29  0     1  0  0  0  0  0999 V2000
    2.1097   -0.6673    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -0.8879   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.5086   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.3226    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483    1.7630    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    0.4698    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7871    1.2015    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.1861    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -0.9806    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.8630   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.3105    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    1.0658   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2748   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.2680   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.0595   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    2.4836   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.2327    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.4801    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    2.9399   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082   -0.6698   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.2185   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.0918   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    0.3197    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    0.1477   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.1190   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.6145   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -4.0751   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.15
11 0.08
12 0.08
14 0.56
15 0.28
19 0.15
2 -0.36
3 -0.36
4 -0.36
5 0.14
6 0.28
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002619400000001

> <PUBCHEM_MMFF94_ENERGY>
50.4272

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.795

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411694353156468255
10967382 1 18410570660983953147
11132069 177 18411129251434987697
11206711 2 18408316696559771373
11471102 20 18338227159948394845
116883 192 17694781126559654399
13140716 1 18410851075204222281
13380535 21 18267030444781097577
13380535 76 18335696118361579899
14325111 11 18409726283246071185
14911166 2 18411142450244021756
14993402 34 18260830422896952860
15309172 13 18410863178358492361
15775835 57 18259987063192517580
16945 1 18268987600963564553
18186145 218 18343865523773016953
193761 8 17762617291704795561
20510252 161 18272372018007980849
20588541 1 18336267855823149113
20645476 183 17604158133052959366
20645477 70 18265603287657818407
20871998 184 18123757718513721867
21501502 16 18122623855911306521
21524375 3 18334007285406936986
22713019 99 18273221889103901798
2334 1 18338229496067731993
23402539 116 18342727538350170100
23402655 69 18267285570682398845
23419403 2 16963010727833003538
23463225 33 18189889829815039882
23493267 7 17676494946882609992
23552423 10 18048599209648567659
23559900 14 18342464768694765148
25 1 18337108964906802621
2748010 2 18337667645641704177
3060560 45 18412252939528404383
3071541 250 17765160470716195319
3071541 37 18262799549622440655
43471831 8 18336542729087395098
528886 8 18410003338753980577
69090 78 18271238451510167622
7364860 26 18125435315527930847
81228 2 17690553508724645283

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
4.92
2.49
0.75
0
1.82
-0.09
-1.43
-0.97
-0.05
-0.13
-0.36
0.04
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.693

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$