4515462
  -OEChem-06181317253D

 43 45  0     0  0  0  0  0  0999 V2000
    4.1481   -1.2056    0.8966 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.8590    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.5173   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5272    1.0892   -0.0595 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.6442   -0.2540   -1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    0.7375   -0.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.5123    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    0.4334   -0.5084 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0660    1.8953   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.9913    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    0.1642   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    0.1544    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.7481    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -1.6185    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.9617   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    3.1910   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.2197    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -2.2097   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.7814   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -0.2517   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171   -0.3070    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.5419    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197    0.4706    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.2641    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    1.2285    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417    0.2081    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003    1.8510   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.8614   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.5733    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    3.2669   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    3.2596    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.0490   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -2.8658   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -2.0475   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -0.8441   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.2487    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -1.3529    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.5960    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    1.8543    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    1.8035    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691   -0.3902    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725    0.1648   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814    1.2505    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4515462

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
24
25
19
2
16
28
22
7
18
13
26
14
4
23
6
21
17
12
11
15
27
20
10
8
9
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.24
10 0.12
11 0.62
12 0.65
13 -0.11
14 0.09
15 0.09
17 0.05
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 0.25
22 -0.15
23 0.13
24 -0.15
25 -0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
5 -0.52
6 -0.42
7 -0.7
8 0.91
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
5 1 6 10 11 12 rings
5 2 14 15 18 19 rings
6 17 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0044E68600000003

> <PUBCHEM_MMFF94_ENERGY>
62.0489

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17022623083221646558
10319926 262 15430042075676352153
10670039 82 17916599643225844632
11045977 3 16660652864098601257
11089746 13 18342737442360086132
11524674 6 16515404075097526363
12128747 34 16516514491789430911
12236239 1 18412541007296296914
13540713 5 17898290765470243030
13878862 14 18041828610460995300
14576447 43 9727639384740210790
14705955 166 16371276728233005925
14739800 52 17770215278843344080
14767858 380 18060410327664910295
15142383 8 17458059357724061772
15183329 4 18272098184188981166
15188451 53 15141259792470000131
15238133 3 18272940444761882000
15348495 7 16443357510556530809
15461852 350 17346596421876107038
15475509 8 18338816533278937526
1577012 14 18059857212427110363
1813 80 9583522040264095539
21033648 29 16588021329744916477
21150785 3 14979952584273045962
21315763 76 18411420617753152936
21403212 168 18187640289275711890
22122407 14 18187375311284553873
22950370 63 8790881865948306239
23035841 295 11602823492868037930
23569917 315 18342745108793567767
2767999 5 18342739606918127833
2838139 119 18260824904444297933
3178227 256 16950278512897143136
3472631 163 18272937167142438900
34797466 226 15410891873144447537
351380 3 8214141841432552569
474 4 18408892827841800283
5104073 3 17896601876807093306
54039377 194 8718822115457241209
57724786 102 17532375451714471532
6058803 2 17828763182153080606
6371009 1 18342741805741521185

> <PUBCHEM_SHAPE_MULTIPOLES>
500.5
19.58
2.13
1.5
0.19
0.67
0.12
7.93
3.11
1.36
-0.65
-0.49
0.4
-2.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1069.696

> <PUBCHEM_SHAPE_VOLUME>
282.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$