5281484
  -OEChem-04252408053D

 47 48  0     1  0  0  0  0  0999 V2000
   -1.4744    2.1876   -0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.2071    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    1.7824    1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.2045   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -3.7177    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -1.1527   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    0.9511    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2132    0.9135   -0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1672   -0.0718   -0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2999    0.5955    0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5672    2.3858    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -1.5539    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    3.0644   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -0.0766    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -2.1187   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    3.0733    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -1.4080    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    0.8551   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -2.2893    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.4135   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -2.5651    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.6042   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -0.7311    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -0.0154    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -1.5024    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.7523    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.1966   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.0524   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -0.0671    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.6459    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2348   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    2.5918    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    4.1306    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    2.1373    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.7491   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    1.3889    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083    0.3248   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    1.5885   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -2.1047    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.8146   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -3.1588   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.5134   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.0671    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.3350    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.2149    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -1.6347    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -2.0231   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281484

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.3
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
39 0.15
4 -0.57
46 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
005096CC00000001

> <PUBCHEM_MMFF94_ENERGY>
85.0998

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18195789810112136850
10411042 1 18265053707194518355
10493431 412 18055366747158014313
10906281 52 18267602225245600557
1100329 8 18410579513254383339
11132069 177 18341618083419474955
11578080 2 17460288148817973796
11680986 33 18195527210614241017
12011746 2 18411413973781332175
12035758 1 18410295800678956433
12422481 6 18197802049091899899
12553582 1 18336278859292082041
12633257 1 18340780277107708561
12788726 201 18187645744079246682
13140716 1 18339643446456382441
13402501 40 18271524200211621846
138480 1 15455081932221831460
14081887 123 18338510829595157346
14117953 113 18265616489976232821
14142880 1 18129384804592533841
14790565 3 18193851340262047493
15042514 8 18409451358279090258
15927050 60 17476637577712593413
16945 1 18188781543416064644
17492 89 18049442844490048283
19591789 44 18409447024403517180
20028762 73 18059573650397702111
20600515 1 18270695198213962524
20905425 154 18122628245178297407
2334 1 18123193673580653145
23366157 5 17753894127285341452
23402539 116 18342731905883764103
23557571 272 18200033928788801580
23558518 356 18119532291560602443
23559900 14 18341336622071510342
2748010 2 18267022937125367261
3178227 256 18262255348098163257
335352 9 18410293610271931039
4409770 3 18115858603688810021
59554788 191 18340207513555364695
59755656 215 18267023839169337174
7226269 152 18260544498640097854
81228 2 18339938047180320682
90316 7 18334857195178961624
9709674 26 17974850884992816627
9981440 41 17614550446312812816

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
8.43
4.3
1.2
7.9
2.06
-0.06
-4.36
1.74
-2.4
-0.74
0.45
-0.01
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.926

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$