40733792
  -OEChem-04192422233D

 37 39  0     0  0  0  0  0  0999 V2000
    5.7228   -3.2167   -0.5171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    3.8329   -0.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.2848    0.9330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    4.2844   -1.2441 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -1.2652   -0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -2.2764    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027   -0.6663    1.9895 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5567    0.2360   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    0.3545   -0.2133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.7446   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.1216   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.4779   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    2.2064   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.1263   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -0.0584    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.7337   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.2060   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    3.6543   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.8946    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -2.5701   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.1504   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    0.0518    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    0.1516    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -0.9886    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.4153    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121   -0.9417    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -2.2871    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167   -3.0603    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.9164    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -2.0850   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    2.1538    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -3.5419   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -0.9474    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743    1.1357    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5264   -0.0537    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3663   -2.6483    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -4.1253    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40733792

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.51
11 0.03
12 0.12
13 0.37
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 1.08
19 -0.18
2 -0.34
20 -0.15
21 0.18
22 -0.15
23 -0.11
24 0.09
25 0.98
26 -0.15
27 -0.15
28 -0.01
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.57
6 -0.28
7 -0.9
8 -0.9
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 25 anion
5 6 24 26 27 28 rings
5 9 10 11 13 14 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
026D8C6000000001

> <PUBCHEM_MMFF94_ENERGY>
80.184

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410578375156601999
12107183 9 18269852960693081745
12166972 35 17748828531144767036
12342043 65 17559125272353723398
12516196 113 18410576193060475667
12623949 98 17774453685034353110
13782708 43 17988082154539839646
13955234 65 17982175818841197041
14394314 77 18336268938614019379
1454969 45 18339368560486862140
15042514 8 18339644421651244453
15183329 4 11314302832677723990
15927050 60 17477486868740217724
17492 89 18194401096355140134
20028762 73 18272090539264304175
20567600 70 18336265742768298635
20771845 171 17679022853059650012
21033650 10 16370993098084545541
21049683 271 18336833112159002884
21267235 1 18413113848870468518
22149856 69 18272382940025132763
2260408 40 17273724034025124023
23559900 14 18339637945616009187
23569914 152 11964491264942729698
24771750 20 17828494891829501588
249057 3 18409448077947222141
249999 5 18053099815900725609
2747138 104 18413388735546344482
283562 15 18262238794144197728
2838139 119 8574712377964000115
3004659 81 18041003942169440830
3103668 31 18115021880558732413
3421961 26 18340770459345505305
3627633 1 18338237051169231757
4058900 60 10231768815859821877
4144715 1 17696192505275483922
4461854 278 17916879031155327735
469060 322 18337682909839781056
5104073 3 18057317285138626602
59682541 35 18271516581525182306
6004065 56 18337954609729440515
6201320 221 17025401501603051979
77188 2 18410859871435011325
7970288 3 18410294688209352767
9962374 69 18196648713303455631

> <PUBCHEM_SHAPE_MULTIPOLES>
522.84
17.41
4.69
0.89
11.61
5.02
-0.17
-19.9
-3.89
1.55
0.71
-1.05
0.02
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.591

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$