624381
  -OEChem-03232318333D

 43 46  0     1  0  0  0  0  0999 V2000
    5.1805    0.9585   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    2.3405    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.1963   -1.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -2.7786   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -2.0760   -0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.1991    0.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5228   -1.6228   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.0893    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -2.6496    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.9400    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -2.3842    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.5875    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    0.0244    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.4244    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.7318   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7677    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    1.7612    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.0713    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -1.6155   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    0.1879   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -1.2063   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.9495   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    2.2564    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787    0.4677   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200    1.8327   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.8745    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.6884   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -2.6221    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.6593    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -3.0124    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -2.7066   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.5064    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -0.3348    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    1.0844    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    2.2250    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    2.8039    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    3.1954    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979    1.2917   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2164   -0.0383   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -0.2400    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    2.8219   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    1.4026   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787    1.9271   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  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
M  END
> <PUBCHEM_COMPOUND_CID>
624381

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.14
11 0.14
12 0.09
14 -0.15
15 0.66
16 0.05
17 -0.15
18 0.09
19 0.48
2 -0.28
20 -0.09
21 0.66
22 -0.18
23 -0.01
24 0.18
25 0.28
3 -0.57
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 0.2
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 18 20 22 23 rings
6 12 16 18 19 20 21 rings
6 6 7 8 9 10 11 rings
6 8 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000986FD00000001

> <PUBCHEM_MMFF94_ENERGY>
64.1333

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17619066578412653167
10498660 4 18341618122554273992
10616163 171 18411419552643500439
10759866 29 18408888408373037802
10967382 1 18268988692122602075
11578080 2 13684646458415634841
12107183 9 17688869735594522041
12173636 292 18270390603870889655
12236239 1 18113334245725163400
12390115 104 17916598523052010905
12403814 3 17749103375045705589
12553582 1 18197207264350256407
12788726 201 17971750235905794523
13140716 1 18268418217175514481
13224815 77 18409167705569136466
14617045 38 18413112770849170089
14790565 3 18411705352557417144
15196674 1 18411698768435712915
15536298 74 18271239409256408123
1601671 61 18410855473445905168
16752209 62 18341609373236497506
16945 1 18341042033894993627
1813 80 17168148884201314533
18608769 82 18338803441564939579
18681886 176 18338516447834743712
19591789 44 18124311602133916843
20511986 3 18115009896829413748
20691752 17 17604149233659390362
20715895 44 17903627489362420357
21267235 1 18340492140637143715
21421861 104 17969773086834635386
22149856 69 18341625776613108297
22393880 68 18272089448088383268
23559900 14 18128532657417237478
25147074 1 18336813252177251034
3004659 81 18336828581189466730
335352 9 18196369217219543558
34797466 226 17632301202323021332
34934 24 18412260640415497002
350125 39 18412263956847693881
3545911 37 18412544297172206129
4340502 62 17022910025543935179
474 4 17894355488182819012
495365 180 17059757962920722194
5104073 3 18411134710380782147
633830 44 17894633612737100258
67856867 119 18335977589481095370
7808743 9 18410574032860308608
9709674 26 18341895160640247127
9981440 41 18261395606755880866

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
11.58
2.79
0.91
0.88
1.1
0.1
-5.16
-1.52
0.03
-0.19
-1
-0.15
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.76

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$