54711324
  -OEChem-04242412493D

 44 45  0     1  0  0  0  0  0999 V2000
    0.3345    4.1534    1.5247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    2.2105   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.2570   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -2.7040    2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -0.6677   -0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    1.7823   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.4315   -1.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    0.2031    0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761   -0.1497   -0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.4289    0.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4928    0.4885   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1092    1.9705   -0.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2607   -1.9412    0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9486   -0.0659   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -2.8214    0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6925   -2.4756   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.9972   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.4488    1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    2.8858   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    1.3665   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.2382   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.4473    0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2070   -1.8838    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.2436    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    0.2875   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -2.1836    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -3.8740    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -2.9559   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.8746    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.3063    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.9096    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    2.3548    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    3.8964   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.9530   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    2.4950   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -3.1969   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -3.3101    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.2708   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    0.2402    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.1135    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210   -2.0532    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -2.6007    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619    0.8361   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1404   -0.2937    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711324

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
13
24
8
25
23
16
9
7
20
6
21
4
18
26
11
19
27
12
14
17
5
3
10
22
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 0.14
11 0.3
12 0.28
13 0.28
14 -0.12
15 0.28
16 0.14
17 -0.06
18 0.29
2 -0.43
20 0.71
21 0.57
22 0.33
3 -0.68
30 0.37
36 0.4
37 0.4
38 0.45
4 -0.68
43 0.36
44 0.36
5 -0.53
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 10 13 14 15 16 17 rings
6 2 10 11 12 14 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0342D41C00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8826

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.918

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18198907998263156917
10967382 1 18337394936714213814
1100329 8 18267864067900018266
11578080 2 16879340104598362903
12035758 1 17979350082067868592
12293681 160 18268448986722552028
12506688 2 18410575072131643921
12553582 1 18270668788808069863
12788726 201 17979911619155974801
13140716 1 17907570690046230056
13533116 47 18339924935415468067
14178342 30 17838317937480645673
14787075 74 18188780572695881758
14790565 3 18193287505281762237
16945 1 18187643574745974842
19591789 44 18120097444384113263
20645477 70 18411415116438123759
20905425 154 18337674105166892614
21041028 32 18342745065895401049
21421861 104 18042686113539903329
22112679 90 17988374662975868401
221490 88 18262529220281626659
2334 1 17402043895416595644
23419403 2 15952927933983686460
23557571 272 17980741763156583826
238 59 17903038417517833359
25147074 1 17901398788162089818
2748010 2 17402899319958536748
283562 15 18338245864625940488
2871803 45 18335706009475940982
3323516 105 18261117417249627459
352729 6 17692240838361372813
70251023 43 18269848509857125586
81228 2 17547556090398513027

> <PUBCHEM_SHAPE_MULTIPOLES>
430.02
6.54
4.27
1.28
6.68
2.81
-0.32
-3.64
1.18
-1.73
-1.73
0.06
0.11
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.28

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$