25662767
  -OEChem-04242400013D

 35 37  0     0  0  0  0  0  0999 V2000
    1.7126   -2.5666   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -0.7184    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    0.8701    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -0.5318   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -1.3069    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.9136   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -1.1486   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -2.6987    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    1.6117    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.6091   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -2.5405   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.3157   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -1.3583    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    3.0053    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024    3.0027   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    3.7008   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.4531    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.9773   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.0861   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    1.2828   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    1.7059    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -0.5612   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -3.3759    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.2980    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    1.0850    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    1.0804   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -3.0209   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -4.3995    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    3.5490    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    3.5443   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    4.7858   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -2.0444   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -0.4572   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.9958   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    2.7630    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25662767

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 0.4
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 0.16
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
5 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 17 18 19 20 21 rings
6 4 5 7 8 11 12 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0187952F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9349

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336823194899336718
10670039 82 18263660614031909684
11045515 52 18118680156984767495
11578080 2 13825971159474342907
12107183 9 17902501598541151178
12173636 292 18268149760365958069
12403259 226 18270678809119303946
12633257 1 18119804704092800392
12788726 201 18334284392586816763
13027679 85 18196933482107807053
13140716 1 18193565690349589979
13583140 156 17242176742820165336
138480 1 16248845816232538561
14251751 93 18409444770062658138
14466204 15 18337662037268692106
14790565 3 18268433443520893921
14955137 171 18049460424112859923
15021287 119 17167866336469203956
15961568 22 18048880990243846084
18219364 16 17903361407363667629
19930381 70 17834674177221014176
20510252 161 18411417327908281611
21049683 271 17756429623212211119
21521721 280 18265326219650655413
21524375 3 17900266303816947635
22182937 141 18341618049049349608
22749437 52 18339071580509888296
22907989 373 18411125948752791429
22956985 138 16530324757541160522
23227448 37 18339924818454397021
23402539 116 18269269222027549551
23557571 272 18341056310281844294
23558518 356 18262245417073951843
23559900 14 18340481283312805600
238 59 16743926322933227205
23845131 108 17977116656641116737
27216 239 18189062992723627329
283562 15 18408881854279655795
3117164 225 18120632671130618442
350125 39 18266466407995267587
3886686 26 17831544649591285978
4214541 1 18410856560273032646
469060 322 18264219164983563585
474 4 17620186538632205409
5048184 11 18266743472030282072
81228 2 18263380186388674715
9709674 26 18343305834153447646

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
8.2
4.51
0.89
12.02
1.24
0
0.07
-0.02
-4.97
-0.01
-0.59
0.67
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.17

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$