65420
  -OEChem-10091914153D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.0932    0.0541   -1.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.2825    0.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    0.3147   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.0780    1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1611   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.5043    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    2.6466   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.2718    0.8934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6617   -0.8813    0.6337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9801    0.5183   -0.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6261   -1.0839   -0.8745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7962   -0.7620    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.1615   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.1330    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    1.9902   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -1.8718   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.2330    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -1.3695    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    1.1050    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.3075    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214   -1.8187    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391   -1.9706   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -2.1461   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -0.9983   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.2384   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -2.7265   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780   -1.5141   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.5613    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.1944    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -1.0228    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -2.2893    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -1.2921    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.5021    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    1.0522    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.2357    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    2.0093    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    3.4697    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.62
11 0.28
12 0.56
13 0.28
14 0.56
15 0.66
2 -0.56
3 -0.56
37 0.5
4 -0.56
5 -0.56
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 12 16 17 hydrophobe
3 14 18 19 hydrophobe
3 6 7 15 anion
5 1 8 9 10 11 rings
5 2 3 8 10 12 rings
6 4 5 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000FF8C00000001

> <PUBCHEM_MMFF94_ENERGY>
53.0209

> <PUBCHEM_FEATURE_SELFOVERLAP>
67.08

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341890800984171465
12403814 3 18059840788319013982
12423570 1 12030404757190189437
12808571 1 13686300183737406836
13083527 12 17329145183425966235
13132413 78 18333449850655838245
14115302 16 16950287342648751243
14181834 199 18046064032261513197
14289901 80 18410566288960668154
14614273 12 17896875457111817101
14787075 74 17825102864245026152
15219456 202 17916870088662904174
15309172 13 16917343753560801222
15375462 478 18261944207170252830
15375462 6 18409722963695176874
16945 1 18060136522550269463
17844478 74 18131633374268980750
18175812 5 17918279752801138039
18981168 100 16772661110105283274
19868273 325 18408318895603813863
200 152 17821999913508966450
20510252 161 18261387823741928880
20525323 117 18411980221984793565
21069387 34 14418131799007006450
21501502 16 18265054622338524354
21524375 3 17541663811806674417
22112679 90 17968957278791398813
22802520 49 18055361227634103326
23388829 49 18268994348378298685
23402539 116 18410000040145360958
23419403 2 17975940410399850861
23557571 272 18412265034203860198
23559900 14 18187070738194686698
2748010 2 17978245863339993301
296302 2 18272936058919595979
3286 77 17345739897712099634
528886 8 11527953360891902904
5902787 121 18116158946594118755
6049 1 17916595215425415710
7364860 26 17910113847856807281
81228 2 18263941950825510433

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
6
2.08
1.33
0.86
1.37
-0.16
-1.72
1.58
-0.57
-0.27
0.27
-0.21
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.471

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$