59637279
  -OEChem-05052415073D

 28 29  0     1  0  0  0  0  0999 V2000
    2.1108    2.0277    0.7276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.2826    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -1.4373    1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.2627   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -1.5275    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779   -0.2226    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.0436   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.1082    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -0.9932   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    0.3603   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    1.3101    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.7915   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    0.5768   -0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1159    0.6691   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.4911    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.1321   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.9683   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -2.2490    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.0822    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.2129    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.8929   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.2131    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -1.5423   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.5251    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.2948   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.4043   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.9757   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -0.9739    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59637279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
11
6
18
25
3
26
30
29
20
34
15
13
31
21
12
8
32
16
19
4
14
7
22
5
10
1
9
24
27
23
17
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 -0.14
11 -0.15
12 -0.15
13 0.2
15 0.66
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.65
20 0.1
21 0.15
22 0.15
23 0.15
28 0.5
3 -0.57
4 -0.07
5 -0.2
6 -0.2
7 -0.03
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
038DFE1F00000002

> <PUBCHEM_MMFF94_ENERGY>
34.3593

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17989201521647703358
10465860 250 18261386720162108936
11132069 177 17489298668584981038
11471102 22 18272098200815033506
11543360 7 16805900545125260958
11769659 78 17530683208281235122
12032990 46 18270405988491346574
12186901 62 17022899021948576687
12236239 1 16559026078670652093
12251169 10 18202566197971313582
124424 183 18335693910426428591
12500047 106 17604137139173513543
12644460 14 18339367478166153400
13140716 1 18059006319307852738
13296908 3 18259700120606368612
13581323 91 18113058237608863430
13675066 3 16988852656957582579
13705890 14 17458348520391532310
13760787 19 17531250517647521822
13760787 5 18273493468570921036
14252887 29 18060141999250958270
14289901 80 17458350779233347076
15209294 21 16415202226157171930
15219456 202 18335697277781314061
15309172 13 17846778481550536366
15653759 3 18187365441169482861
15775835 57 15698004011463376707
16945 1 18060422408632369308
18175812 5 18334292084857055613
18186145 218 15267346189131504964
19026448 4 17748541537383136948
19026448 5 16588028978817848590
19422 9 15502377803021759574
200 152 17846205671090369935
20281407 28 18259707778823006330
20645477 70 18342728620265061126
20715346 28 18262227927987935781
21501502 16 17985822868117511678
21501925 9 18342457040961617224
22094290 60 16877944919011057205
22485316 2 17312817152643690778
23402539 116 17845925252084939205
23557571 272 17240757432170229653
23559900 14 17894348899555339524
2748010 2 18127685139862187212
4990 188 13479135679052376834
568465 68 18201733876206514963
57812782 119 18334572430141108220
76465 3 18334852866005375755
77492 1 16702301282364342365
81228 2 17910967846158746528
8809292 202 18187654625749906571

> <PUBCHEM_SHAPE_MULTIPOLES>
289.68
7.47
1.47
1.12
0.08
0.26
0.15
-1.87
-1.45
-0.53
-0.25
0.69
-0.11
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.674

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$