53452904
  -OEChem-04192413533D

 46 48  0     1  0  0  0  0  0999 V2000
    1.9905   -3.0352   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.2131    1.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.9169   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.2907   -1.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.8891    0.8432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4259   -0.4744    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.5509    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.2984    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.7391   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.7375   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.1375    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.7315   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.7704    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    2.5448    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    2.9217   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    3.7196   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.9064   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042   -0.0719    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.1013    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -1.2926   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507    0.4504    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.9435   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215    0.3005   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -3.9562   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344    1.5432   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -5.3509   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -1.4871    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.0276    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    2.4189    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.0994   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    4.4879   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.8219   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.5170    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.9730   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626    1.1319    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -1.3557   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.4730    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409   -0.5361   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -3.9256   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -3.6775   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634    2.4096   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2868    1.7840   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497    1.3873   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -6.0822   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -5.3923   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -5.6368    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53452904

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 0.28
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 anion
6 13 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
032FA06800000001

> <PUBCHEM_MMFF94_ENERGY>
70.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18049724009991788562
10906281 52 18186807993243468648
11135609 149 17907550576994224503
12293681 25 17761465038226713190
12633257 1 17750216170864988096
12788726 201 17108200001182926715
13140716 1 18042122235641287994
13533116 47 18060135406549992491
13540713 5 17251444879473672512
13583140 156 17417234546603016547
13690498 29 17262742988076713534
13757389 114 17541117788256447428
14790565 3 17246965429635265260
15081414 286 18336832974777220425
15420108 30 18121205743757446680
15439362 3 18267592484539406844
17138139 8 17124773408332055679
17818456 19 17558562300835482993
1813 80 18194125114061346002
18681886 176 18195522821442819888
20157964 124 18408881867760279773
20715895 44 18262224548608627889
20739085 24 18335978748879847248
21033648 144 17897713499757717453
21033648 29 15214392682677539407
21033650 10 15840733836843003081
21304303 282 17554307499809552918
21860390 5 18408604785717624213
22149856 69 18128272245661903859
2255824 54 18341339945896454682
23559900 14 18272086089287171779
3060560 45 18339931510530045134
376196 1 18117271669409461249
38695281 34 18267026239965702598
397830 11 17969239970536078313
4017518 198 18059299876998317046
4409770 3 16825036136020227354
474 4 18336547234776808801
495365 180 18340767160140728728
5081480 168 18123220976656411141
5104073 3 17894914070772056353
8272917 22 18410012173533395813
9971528 1 18339360760573103355
9981440 41 18122626321143309947

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
9.91
5.18
1.34
18.82
4.35
0.26
-3.97
-0.56
-8.61
-2.81
-0.14
-0.03
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.844

> <PUBCHEM_SHAPE_VOLUME>
277.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$