68547
  -OEChem-10091914353D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.1098   -2.9460   -0.5080 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.9638   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -2.3230   -0.3929 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.6936    0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -1.1669    0.0945 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8234   -0.4378    0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    1.1858   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.3751   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.0889   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.7029    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.3692   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.8730   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.9187    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.5824   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.5643    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    0.9794   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.0389    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.1688    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -1.5041    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -0.4948   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    2.7052    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.8698   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    1.3442    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    2.2129   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.4040    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    1.1498   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.6631    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
68547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
8
13
6
12
11
3
1
10
14
7
9
5
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.27
10 -0.15
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.57
2 -0.17
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.52
4 -0.52
5 0.91
6 -0.48
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00010BC300000002

> <PUBCHEM_MMFF94_ENERGY>
65.373

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 13758358869071957577
11796584 16 18190735341445646642
12363563 72 18260559912966486829
12390115 104 10447646945868470789
12403259 226 18410288120829635349
12596602 18 17632860823982471082
12916754 54 18410293635868031465
13740256 8 18410576184412181076
1420 369 18411422812486657367
14251751 18 18412262852545375923
14251764 30 17987253135873390694
14341114 328 15123502627398036946
14848178 5 18269267040737973015
14848178 96 9367079826309371383
15163728 17 13190879980391003939
15352361 1 18409450310370321519
15880784 105 18343023323899331491
16752209 62 16950554489625118553
17959699 21 8358261440519183118
18186145 218 14707216551734231885
19141452 34 18411425021033270737
19784866 170 12175622875614072161
200 152 18059285479149666733
20028762 73 18201437012452342326
20281475 54 18409737282942263333
20374829 77 18187082836780033625
20645477 70 18334576845757989024
22620623 9 17313649487467862165
231179 274 8934990482692804004
23402539 116 17022901220681863861
23402655 69 11025793210531358905
23403322 49 18261112920038755089
23559900 14 18187640293275533364
26918003 58 18059857246992550833
270888 7 9511195036007925583
2838139 119 8214145135662263258
2871803 45 17967248710804597411
316301 35 18408880737677797218
3286 77 18342460356539661513
463206 1 18260552259730801099
465052 167 18272657840002849574
5104073 3 18131070432926814753
5718773 13 18335414673112615003
59755656 520 18045494219710768205
636775 8 18055364544621293006
76465 3 18409166653724025063
7808743 9 10375868567591334271
9709674 26 18114749346975450465

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
12.02
2.4
0.99
0.75
1.26
-0.05
9.61
-1.07
-0.98
0.51
-0.41
-0.11
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.138

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$