10222
  -OEChem-04192419073D

 36 38  0     0  0  0  0  0  0999 V2000
    0.0387   -0.5487    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -0.2028   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.3256    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760    0.7195    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.6115    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.5961    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    0.8151    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.6862    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    1.8863    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    1.8255    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.5685   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943    0.5042    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.5055   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.8185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.6377   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.8318   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    1.8191   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -1.2099   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.7989    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -2.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -2.4839   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    2.8652    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    2.7734    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.5499    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.4917    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.0002    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    0.0026   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    0.4928   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.5513   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -2.7847   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -0.6662   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -2.7785   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    1.6021   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    2.4154    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    2.4154   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.14
15 -0.15
16 -0.15
17 -0.15
18 0.14
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
31 0.15
32 0.15
33 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 2 13 14 hydrophobe
6 1 3 4 7 8 9 rings
6 1 4 5 6 10 11 rings
6 5 6 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000027EE00000001

> <PUBCHEM_MMFF94_ENERGY>
60.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334290998061530795
10319926 262 18269814481801469914
10411042 1 17762056944507687746
10493431 412 18269563732889295673
10498660 4 18410577266918168980
10616163 171 18411704296206406991
10967382 1 18266458694487049031
11132069 177 18411136926578273944
12236239 1 17894348883040075860
12390115 104 17914068512067696113
12403814 3 17530963566650734749
12839892 36 18265314171734477962
12954195 1 17914918460541476764
13140716 1 18338518667757836081
13214271 11 18342451552088391143
13221675 6 18411417297706301910
13675066 3 18059855103640099282
13760787 5 17167860872579725958
13862211 1 18338510940832186283
14790565 3 18337399360810655788
15196674 1 18410573955102764166
15375358 24 18343862195199404967
15536298 74 18342176609841580406
16945 1 18410575046177327717
17804303 29 18341896328691639753
1813 80 17312827056447924790
200 152 17989480836361359079
20510252 161 18128817447739299553
21029758 27 18188216506372314165
21267235 1 18338526325816380271
21421861 104 17679295278592411658
221490 88 18119535576804382403
2297311 6 18271821128549034124
23175994 123 17060345140568116257
23366157 5 17825103976616019908
23402539 116 18410003342990821630
23402655 69 18340765940739015389
23463225 33 18408604755610323375
23557571 272 18271539649045364614
23559900 14 18269274574004972246
2748010 2 18194957663601686877
296302 2 18410295787250618091
3312278 4 18411703170966757675
335352 9 18266177227662378031
34797466 226 17274825804483587020
34934 24 18337665326554380763
350125 39 18409453618001470185
3545911 37 18412266103497690599
4214541 1 18410573972366970913
4340502 62 16515976852584720097
43471831 8 18335134255151396874
474 4 16734403805492658524
4990 188 18060147522525854934
5104073 3 18339079293827943746
59755656 215 18341052896595623558
7364860 26 18197216073238477281
8809292 202 18188775075411958755
9709674 26 18412268315422198615

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
9.59
2.05
0.79
4.86
0.07
0
-0.93
0
-1.67
0
0.86
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.793

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$