21070
  -OEChem-05062421033D

 64 67  0     1  0  0  0  0  0999 V2000
    2.4352    0.0796    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -1.4237   -1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4565    1.2432    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.0232    0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2084   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3994   -0.9480    0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9455    0.2934   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3036   -0.6146   -0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5252    1.1988   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -2.4131    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    1.5151   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -2.0744    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -2.1400   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    0.3383    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    0.5563   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -1.8698    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -0.4864    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    1.8112   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -0.2377    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.4320   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3482    2.0421   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1421    1.0194    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    0.4377    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -0.0060   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    0.8806    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    0.3957   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    1.2621    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    0.8036    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -1.3489   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -0.7492    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    0.0457   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -0.5974   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    2.0773   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    1.0170   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -2.5435    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.3433   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    2.3205   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    1.9219    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -2.7475   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.2237    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.3168   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -3.0587    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    1.1839    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.6305    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.4904    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -1.9919    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -2.6229    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.6348   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2141   -1.0364    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    3.0273   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    1.4658   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4073    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.0052   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -1.0459    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6691    2.1681    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    1.9162    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    0.8751    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -0.6464    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    0.4174   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824    1.2226    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043    2.3082    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130   -0.2305    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8974    1.4361    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2337    0.8637   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 55  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21070

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
19
8
14
10
2
4
3
15
21
7
17
6
11
13
23
18
5
20
9
22
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
15 -0.14
16 0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.66
21 -0.15
22 0.08
23 0.06
3 -0.53
48 0.15
49 0.15
50 0.15
55 0.45
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 28 hydrophobe
1 3 donor
5 23 24 25 26 27 hydrophobe
5 4 5 8 10 12 rings
6 15 17 18 19 21 22 rings
6 4 5 6 7 9 11 rings
6 6 7 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000524E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.8578

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259984859752774281
10076449 9 12751521773307368226
10165383 225 18413106151887835521
10369192 42 18412822473682644996
106641 1 17748828518223175209
10835480 77 18343021060240530620
11135609 99 8862644812160645953
11135926 11 18113610183904103975
11315181 36 17632580452912244075
11409948 35 18130793297460574286
12089408 11 18040713702440481500
12236239 1 17530684294596620599
12741549 16 14418135115360440215
12838862 33 18261662711098682973
14251764 18 17749104500917668762
14251764 46 18273495680895770488
14428016 248 17749114418166305060
15183329 4 11671783758302799772
15247644 1 14201401585947157513
15461852 350 17632571694978101239
15510794 2 18202005426426388806
155225 1 18343302552434553353
16989713 51 17487330684474555111
18603816 31 13912614887472310593
20721686 146 17845095065774097517
21033648 29 18200581600963192338
21150785 3 13470688148459320312
21792961 116 17703513216975469664
23559900 14 18272928340742097921
246663 6 11530481125872306296
24771293 8 18410013217231859965
335352 9 18411415129275331925
4073 2 18186809088302412978
44280117 145 18128533954101800582
44802255 64 16415476022487199565
5104073 3 18115312147127191419
54039377 194 10951758704084252085
5758199 1 18409168792201098075
5937810 71 17489033656398057273
59567204 34 18411136935384934505
59682541 35 18114185245749221913
636775 72 18412825763670609553
9663363 56 17530683204951722885
9953998 17 18260547844039527477

> <PUBCHEM_SHAPE_MULTIPOLES>
558.62
28.19
2.08
0.85
68.32
0.64
-0.09
-15.93
-4.33
-2.55
0.09
0.01
-0.04
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.994

> <PUBCHEM_SHAPE_VOLUME>
313.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$