59875039
  -OEChem-04262404273D

 30 30  0     1  0  0  0  0  0999 V2000
   -4.2670   -0.8750   -0.1922 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    0.9887    0.8784 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    1.6691   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    1.4375    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0632    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.5531   -0.4094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6646   -0.7264    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.1022    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.4682    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.6088   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -1.2961   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.7803    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.2968   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.2332   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    0.9350   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.0097   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.6828    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -2.1557    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.7007   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.1639    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.5410   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.2033    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319   -0.8865   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -2.3606   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    1.7157    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.9915   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    1.2377   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.4280   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    1.9598   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.6289   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59875039

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.15
12 -0.15
13 -0.15
14 0.82
15 0.66
2 -0.34
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.65
30 0.5
4 -0.57
5 0.14
6 0.06
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03919EDF00000002

> <PUBCHEM_MMFF94_ENERGY>
31.2767

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16153429441254170285
10618630 7 9799695891650278914
10980938 120 18187081754358389868
11543360 7 18187641427473602707
11715629 250 18113607993496481140
11769659 78 10879995743990082477
12173636 292 18341891896480309519
12251169 10 11458431249569070218
12670546 177 18201143430214999079
13760787 5 18131630071760929027
14115302 16 18131070428974789974
14252887 29 8862941701943383812
14289901 80 16588032294458774075
14897335 6 18412542150057810322
15239154 128 18259702281222773549
15536298 74 18342176674413471048
15775835 57 18335424603503615012
16945 1 17703496736600665315
17802600 8 18410571748027475320
18186145 218 18334858294521810178
19026448 4 17313386678139424899
200 152 17346599651681093586
20279233 1 13902188171139112054
20281407 28 13398633857003316625
20645476 183 18408036312331128495
20645477 56 18337670939934198952
20645477 70 18130793347834175366
21119208 17 18411702058712847646
22485316 2 9295285032434646543
22854114 111 18187081741552752322
231179 274 17968088690359233790
23402539 116 17632010845527366096
23402655 69 18342459236038058684
23557571 272 17844813792211768270
23559900 14 18060415825128252722
2748010 2 17771323543001974227
3060560 45 18337108965339865278
3545911 37 18411984702126228650
474 4 17968379073583620812
4990 188 17131836456063465535
5104073 3 18413389843041557883
537710 114 18343023315172408929
633830 44 18130508543977845511
7364860 26 18272369746650600442
9882013 296 11891336447744961510
9981440 41 17762051443561196648

> <PUBCHEM_SHAPE_MULTIPOLES>
302.99
8.45
1.62
1.07
0.58
0.06
0.11
1.37
1.59
-0.88
0.21
0.19
0.32
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.996

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$