88899251
  -OEChem-04031900353D

 36 38  0     1  0  0  0  0  0999 V2000
    0.6129    0.6440   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.0928    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -2.0400    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.5783   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    2.1449    1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -1.3839   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    0.6873    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.6141    0.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1631   -0.5610   -0.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7354   -1.9904    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.7703    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.2273   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.4548   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -0.8596    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.5806   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -0.9642   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.8165    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.2624   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    1.4826   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    1.1233    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.6575   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    0.3864   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.5092    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.9510   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.6584   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -2.5147    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    2.5307   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.7790   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.3907    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -1.7942    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.1937   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -1.9092    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    3.3350   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    2.5404    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -2.0623   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.0746   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88899251

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 11 13 14 15 18 19 rings
6 12 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
99

> <PUBCHEM_CONFORMER_ID>
054C7EB300000001

> <PUBCHEM_MMFF94_ENERGY>
61.7579

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17758392977354830562
10595046 47 18343300400581578405
10912923 1 18343302569540023739
11471102 20 18260546719359586654
12107183 9 17765720122118597627
12236239 1 18412544293436265111
12403259 415 17313380106412090438
12616971 3 18411136905346160419
13140716 1 18113902689058087170
13167823 11 18343018882671285415
13583140 156 15213293179302431900
13631057 29 18120651594456226759
14528608 73 18411982498518031268
14739800 52 17916851543812253256
15196674 1 18408604781338065535
15342168 16 17968385666158045132
15848702 151 18268711619361035798
17834072 33 18413105065435228527
18186145 218 17967813838580958470
200 152 18412821404620922447
20300324 65 18131070471966414189
204376 136 17748829652173597666
20612939 158 18334575733292738366
20645477 70 18334289856054151270
21033648 144 18114459045735380318
21033648 29 16660355974426249733
21033650 10 17630355024002934504
21065198 48 18341895190388026445
21267235 1 18340775857760667791
21709351 56 18337105649186658830
22079108 93 17967821569627469755
23402539 116 18059849571843535255
23402655 69 18339923813700756958
23557571 272 16845294895291044809
23559900 14 17058660555721413574
29717793 49 18201996599413741487
335352 9 18334297587696436550
34797466 226 16271928259013577616
4340502 62 17749118773009591331
474 4 18260833730132520812
5104073 3 18407760347807385274
573450 72 18131066004889163915
6034566 193 17100048651898534940
633830 44 18335425638295457518
67856867 119 18342729754521763176
7495541 125 17131824404348459339
8272917 22 18410858737758259006
9981440 41 17475222978425094904

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.53
2.11
1.1
2.73
0.34
-0.2
3.03
1.66
-1.67
-0.19
0.91
-0.1
-2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.495

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$