24866842
  -OEChem-04262415463D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.1929   -1.5355    0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    2.6340   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9884    0.9941   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.6431   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.7329    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.6585    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    1.2764   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.5063   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -0.8886   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.5028   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -1.3771    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.9090    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    0.3692   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.1082   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -0.0708    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.4692   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    0.5684    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.8736    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    3.3637    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899    0.7471   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2282    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -2.5919   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.9843   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -2.3655    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -1.7608   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    0.0884    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -0.6681   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    1.2203    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.0886   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -2.5832   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    4.4274    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.1535    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    3.2019   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5204    1.3231   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8621   -0.3073   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603    1.1077   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 23  1  0  0  0  0
 11 18  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24866842

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
27
26
18
11
4
25
8
15
16
9
24
17
3
7
22
6
5
23
2
13
10
14
19
12
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 -0.15
11 -0.18
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.07
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
4 -0.53
5 0.03
6 -0.15
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
6 12 13 14 15 16 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
017B701A00000001

> <PUBCHEM_MMFF94_ENERGY>
77.5417

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261110803184478099
10763959 59 18259987050160072429
11089746 13 18334853905086430115
11595378 159 14056987313348711431
12403259 415 18040724700717921643
12616971 3 17917445227928788355
13402501 40 18113613469785992869
1420 369 10303818695951843465
14252887 29 10519993660167736226
14528608 73 18409724080354953927
14848178 96 18337391672571165760
14863182 85 10087640421107755440
15003188 100 18334852857515278301
15183329 4 18201160962208502670
17844677 252 18340216275035278371
17959699 21 18410571795140376921
18186145 218 18040999578814854114
18335252 114 18338790114238864909
193927 3 12895074063275410483
19489759 90 16128374840091485299
20554085 129 16009015187028675697
20612939 158 18412548721320849896
20645477 56 17821728321652988963
21033648 29 17603585261302954753
212916 134 16153421749584883137
21315763 76 18413105078235994464
21478907 32 18050293557969466282
21503847 285 18408042922722984472
21860390 5 18270691969020886348
221357 26 18409728418076815684
22224240 67 8646474195232508190
22289505 5 18409451388781542460
23402655 69 18341898532474047286
23559900 14 18272366494795816338
2838139 119 18337387142003037269
29717793 49 17632581526422095878
3004659 81 17988639670942574762
4340502 62 7997680983800269902
44317340 157 18201155572261591689
465052 167 12247682630933095358
474 4 18410856585478379867
54076057 255 16153723020007871862
5758199 1 10881697818925543950
633830 44 18262230122837686050
9971528 1 18272933813347928594

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
15.47
2.32
1.12
9.84
2.06
0
2.86
5.51
-3.53
-0.07
1.52
-0.03
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.269

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$