8467
  -OEChem-10261503043D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8187    0.4952    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -2.2424    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    2.0807    0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.1059    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.6640    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -1.4800    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.0596   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    1.5160   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.0843   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -1.3145   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.5493   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    0.8623   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.7331    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    1.3279   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    2.4805    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -3.1537   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -1.7998   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355    2.3309   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    1.7338    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.5849   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.3281   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -3.1678   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8467

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
12 0.42
13 0.15
16 0.15
17 0.15
2 -0.53
21 0.06
22 0.45
3 -0.57
4 0.08
5 -0.15
6 0.08
7 0.09
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000211300000001

> <PUBCHEM_MMFF94_ENERGY>
33.5164

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18126555945710088831
12716758 59 18126285483140444160
13024252 1 11171283922018750979
13380535 21 18411991255850832963
13380535 76 18409724075622162619
13380536 305 18195253208738265511
13618510 140 18409728430824781669
14325111 11 18338236076216053220
14648413 74 18265055726008001995
14897335 6 18411411808722175917
15775835 57 18334015029433555100
16945 1 18197486540245422875
18186145 218 17987532544749233216
193761 8 18411135831478184107
20510252 161 18054231204558929544
20511035 2 18128800989340283267
20645477 56 18268434718703960168
20653085 51 18263093256761150664
20671657 1 18338517430743567686
21040471 1 18341603828549574675
21501502 16 18411410700879414183
21524375 3 18335134314821515640
23402539 116 18053938743003043854
23552423 10 18409722928934739163
23559900 14 18131074879289155736
241688 4 16756351835113919619
2748010 2 18411702062902423839
305870 269 18334575741766628150
3071541 12 18267589005103693646
3071541 158 17976541606988887934
53812653 217 17916294108037514447
53812653 8 18266174109511040915
7364860 26 18269556048580483342
81228 2 17405421590747120058

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.81
2.46
0.66
2.71
0.67
0.01
-3.57
0.54
-0.4
0.09
0.07
-0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.125

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
