27505984
  -OEChem-04182416253D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.4700   -1.5260   -1.8024 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.4825    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    1.6510   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    4.2054   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -1.5140    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    0.4889    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    2.8646   -0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.7960    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.8424    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.4967    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    1.6492   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.0876   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621   -1.7687   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796   -1.0604    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.9376   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -3.0058   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.2975    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -3.2702    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.7927    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.9027   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.2277    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -0.1721   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -1.5100    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -2.2880    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    3.6961   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -0.3160    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    2.9083   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -3.7631   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -2.5041    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -4.2336    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.2384    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.8901   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    0.7171   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -1.8634    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -3.3506    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27505984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
17
26
11
28
6
21
18
27
10
22
15
23
7
16
24
12
19
3
13
8
2
20
9
5
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.62
11 0.69
12 0.62
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.11
21 0.09
22 -0.15
23 -0.15
24 -0.01
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.28
6 -0.24
7 -0.49
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 5 21 22 23 24 rings
6 6 7 9 10 11 12 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01A3B54000000001

> <PUBCHEM_MMFF94_ENERGY>
84.0942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18337954614029396483
10483366 6 18128792237156751759
10616163 171 18339642235792770790
12035758 1 18197240100081518891
12107183 9 18269571562651288107
12174731 88 17537983776944468762
12422481 6 17916607382772995971
12553582 1 18267865171500911014
12633257 1 16415201234220212290
12643181 29 18266175033715278878
12760667 363 18413106190938517847
12990986 174 18411138039333538710
13140716 1 18413393150214172641
13167823 11 18408323268413537434
13911852 28 18121782996216259939
14790565 3 17690845562137584953
14844126 61 18410290289687523202
14866123 147 18410859841744078827
15042514 8 18410578361945042185
15250474 111 18116706323592496850
15352361 1 18410293653053129994
16110190 28 18343028817109813704
17492 89 18265614458219129434
17780758 139 17917999368967641210
1813 80 18269570496634072638
19141452 34 18339644438789259728
21478907 32 18410292544545080409
22950370 63 18337961202440572338
23559900 14 18412252935851420888
314194 84 18121507018232562218
335352 9 18410012144170218941
3421961 26 18195809797934850920
44062 13 18338517435334083494
4409770 3 18262513668284273165
44880168 125 17346612871791307726
463206 1 18191029104356251906
5104073 3 18342735205199090464
5309563 4 18337955726194337274
559249 180 18335980865802559739
56633871 153 18270688687560688331
6431902 208 18408320017034019850
70251023 43 18049434040144227291
7970288 3 18265895954660893770
9709674 26 18126849296703896110

> <PUBCHEM_SHAPE_MULTIPOLES>
453.2
12.02
4.34
0.88
19.07
1.95
-0.1
-11
1.28
-3.48
-0.24
-0.77
-0.48
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.215

> <PUBCHEM_SHAPE_VOLUME>
243.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$