72277
  -OEChem-06042102363D

 36 38  0     1  0  0  0  0  0999 V2000
    0.6122    0.6442   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.0908    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -2.0400    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.5779   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    2.1361    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.3772   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6853    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.6133    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -0.5610   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7347   -1.9899    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.7701    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2272   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.4548   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -0.8595    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    1.5805   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.9602   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.8123    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.2623   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.4824   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.1195    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6528   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3869   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.5168    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9518   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6614   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.5091    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.5305   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.7722   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.3831    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0647    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.1933   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9091    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    3.3345   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.5285    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -2.0535   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.4300    0.7121 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>
72277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <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>
2

> <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>
99

> <PUBCHEM_CONFORMER_ID>
00011A5500000001

> <PUBCHEM_MMFF94_ENERGY>
62.15

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17758111506688904970
10595046 47 18343300400581578405
10912923 1 18343301470023121209
11471102 20 18260546719359586654
12107183 9 17766001597095308283
12236239 1 18412544293436265111
12403259 415 17313098631456472287
12616971 3 18411136905346160423
13140716 1 18113902689058087170
13167823 11 18343018882671285415
13583140 156 15213293179297150660
13631057 29 18120651594456226759
14528608 73 18411982498523306020
14739800 52 17916851543812253256
15196674 1 18408604785627764575
15342168 16 17968385666152763884
15848702 151 18268430144379050390
17834072 33 18413105065435228527
18186145 218 17967813838580958470
200 152 18412821404620922439
20300324 65 18131070471966414189
204376 136 17749111127150308314
20612939 158 18334575733292744862
20645477 70 18334289856048876518
21033648 144 18114459045735380318
21033648 29 16660355974415693741
21033650 10 17630355024002934512
21065198 48 18342176665364737101
21267235 1 18340775857760667791
21709351 56 18337105649197214830
22079108 93 17967821569632744507
23402539 116 18059849571843535253
23402655 69 18339922714173285430
23557571 272 16845294890996084017
23559900 14 17058660555742545062
29717793 49 18201996599413734991
335352 9 18334297587696449550
34797466 226 16200151040451275576
4340502 62 17749118773009591331
474 4 18260833730132520812
5104073 3 18407760352112902074
573450 72 18131347479865874571
6034566 193 17100048651898534940
633830 44 18335425638295457518
67856867 119 18343011233793441128
7495541 125 17131824404348459339
8272917 22 18410858737758259006
9981440 41 17475222978425094904

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.52
2.11
1.11
2.72
0.34
-0.2
3.03
1.67
-1.69
-0.19
0.93
-0.1
-2.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.565

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
