16747
  -OEChem-04192416583D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.4359    0.1804    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    1.5898   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -1.0179    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120    0.3025   -0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1090    0.2459    0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1784   -1.7346   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.9319    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.6949    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.7579    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    0.4112   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    0.8896    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -0.3879   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6839   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    0.4408    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.0610   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.4221   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -2.3234   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.4694    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.4109    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -2.6763    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.2948    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.5082    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.0370    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    1.5319    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    1.4652    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.2103   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.2831   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.7169   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16747

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.57
21 0.15
22 0.5
3 -0.19
4 -0.06
5 -0.1
6 0.09
7 0.09
8 -0.19
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000416B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15195569000396817992
12138202 97 18131060571771326598
12423570 1 12148790754700802575
12716758 59 18131069346273629826
12932764 1 18410573998384571152
13024252 1 17895749724582150187
13839132 238 17024593279056777589
14325111 11 18410575063193725145
14713566 1 17988639700854066490
15775835 57 18410289198776151832
16945 1 18187369843621718139
18186145 218 18130795507769987368
20201158 50 17918279753370661700
20645464 45 18341611551122280024
20645476 183 17677350380204441206
20645477 56 18343301509031651096
20653085 51 18272661155068716417
20711983 171 16950288360128602781
21028194 46 18334862688273263072
21501502 16 18053942037406691128
23402539 116 17917983971314952445
23559900 14 18273218591481413966
276578 36 18261961751679140634
305870 269 18042112185586769490
369184 2 16916797317788118986
5084963 1 18337406984076399497
528862 383 17750223721369982610
6333449 129 18059287772561592766
69090 78 18131630105772631407
81228 2 18050005789984588779

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.27
1.64
1.1
2.38
0.65
0.11
-2.16
0
-0.65
0.03
0.2
0.28
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.322

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$