25034599
  -OEChem-04242401573D

 49 51  0     0  0  0  0  0  0999 V2000
    0.3680    0.7241    0.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -1.5934   -0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.5530    0.6962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.6998   -0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.5719   -0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    1.0260    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.3736    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532    2.0322    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -1.8906    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    2.7111   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.5452   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.2794    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.5720   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    3.7496   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -2.5567    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821   -3.8642   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    4.4777   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -3.8972    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -4.5438   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.6061   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541    0.6590   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141    0.6228    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.8829   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    1.8102    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    3.0703   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    3.0339    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    0.2569   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    1.5328   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.1345    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    1.1569    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    1.5200    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    2.7929    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    1.9497   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    3.1999   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789    3.2581    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    4.4901    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -2.0768    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -4.3581   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990    5.0151   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663    3.7735   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    5.2042   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -4.4499    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515   -5.5855   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.2488    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -0.3209    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    1.9598   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680    1.7821    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    4.0241   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    3.9586    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25034599

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 0.09
12 0.63
13 0.36
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.48
37 0.15
38 0.15
4 -0.51
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.37
7 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 donor
4 6 8 10 14 hydrophobe
5 3 9 11 12 13 rings
6 21 22 23 24 25 26 rings
6 9 11 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
017DFF6700000001

> <PUBCHEM_MMFF94_ENERGY>
69.5984

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410856564283787018
10411042 1 17548417463212683423
10673678 19 18266742381688928433
10675989 125 17979921510429143505
11135609 127 17903907874087519853
11621639 179 17898291598377004444
12107183 9 18336256831201640394
12293681 160 17917709050854079177
12788726 201 18192985152463413739
12925494 130 18341045306734407160
13617811 41 17043163338543974184
13944108 23 17761489197566400913
14117953 113 18196652887689452934
14790565 3 18268999678754797825
15196674 1 18198349644721236424
15324884 4 17974323987100437851
15979999 66 17694209377199575135
16087824 20 18268149937610493795
17899979 129 18051413972997694345
19427546 62 18265615377932649629
20715895 44 18339642239913885808
21133410 38 17913217464419806881
21859007 373 18115587020301662252
23559900 14 18130519548359836886
23569914 2 17342336931026810480
283562 15 18265613367572568123
2838139 119 18263077722043899661
350125 39 18055361489490049531
376196 1 18189900808152466187
5104073 3 18271532013453589674
5283173 99 18340486776364980634
550186 72 17617941777895527973
57527585 21 16486714509630126521
6327066 14 18336544928596038205
6371009 1 18125716790573493240

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
15.71
6.6
0.86
5.24
1.02
-0.01
-25.56
1.84
-11.35
1.61
-0.55
-0.2
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.836

> <PUBCHEM_SHAPE_VOLUME>
282

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$