3600217
  -OEChem-04252410583D

 27 29  0     0  0  0  0  0  0999 V2000
   -1.6763   -3.6797    0.4637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -0.8901   -0.5879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -0.5212   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    2.9472   -0.3471 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4587    2.9970    0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.8382    0.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.3623   -0.0952 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9552    0.6204   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -1.6629   -0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    0.1854    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.9538    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    0.2044   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.2470    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.2279    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -1.9963    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.4292    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.9325    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.4872   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.5251    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -0.8946   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -0.3885   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -1.7629    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    1.7478    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.6445    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -0.8799   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.9278    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -1.6028   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3600217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 0.13
12 0.29
13 0.29
14 -0.15
15 0.18
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 0.24
4 -0.52
5 -0.52
6 -0.6
7 0.91
8 -0.41
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
1 8 acceptor
1 9 acceptor
5 3 8 9 12 13 rings
6 10 11 12 13 14 15 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0036EF5900000001

> <PUBCHEM_MMFF94_ENERGY>
83.7054

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18058997485657020762
10366900 7 18202849859582224142
10693767 8 18129639981912610559
11680986 33 17906728451686663089
12173636 292 18264764368285150181
12236239 1 17312820468453304410
12403259 415 18060131034225851608
12788726 201 18335135367146337664
13140716 1 18120940761507608243
13402501 40 18273216400246687974
13544592 145 18343018917078314666
14115302 16 18114465664153311182
14386348 63 18201722872974926006
14790565 3 18051698746282285865
15042514 8 18263649618393430947
15375358 24 18272932756253463902
15961568 22 18189331446061681748
16752209 62 18334005073487976873
17870717 6 18341065042462189974
19141452 34 17988644155268214183
200 152 17560804372110210230
20374829 77 18413669127685121446
20510252 161 18342173336949952649
20871999 31 18410295778961727748
21065201 7 18410006620689094186
21267235 1 18337114552991726603
22122407 14 15140972711938560821
2297311 6 18410581694865706422
23402539 116 18412257337532704335
23557571 272 18343305847164878356
23559900 14 18340203085617882800
2748010 2 18049151474197960913
283562 15 18339922619953173081
3004659 81 18187363259763862102
335352 9 18410292519524447645
4214541 1 18411983521031509648
5104073 3 18202279165997837416
559249 180 18190738636134403946
59755656 215 18338233765207293119
59755656 520 17983868786773569329
81228 2 18410022043278681993
9709674 26 18341894147064440226

> <PUBCHEM_SHAPE_MULTIPOLES>
398.38
10.6
2.96
0.84
11.91
0.17
-0.01
2.51
1.85
-3.43
-0.22
0.63
0.07
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.768

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$