5337669
  -OEChem-05231311513D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.4514    1.8571   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093    0.1706   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -0.2851    0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    0.1333   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    1.0203   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    0.0040   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    0.3648   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210   -0.0759    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -0.1012   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810    0.2369    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    0.6508   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -0.5605    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -1.3767    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    0.9810   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6206    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.7371   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3485   -0.7081   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3333   -0.3703    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246   -0.8392   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379    1.4424    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9670   -0.8428    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.8180    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    1.5528   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    1.7960    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -0.7512   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.5200    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.0028   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.5998    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -2.2202    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    2.0037   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -2.6374    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.5773   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8418   -1.0765   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -0.4757    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.6011    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9919   -0.3993   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -1.3237   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404    1.7816    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    2.2075   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059    1.3658    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9420   -1.3158    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.2758    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -1.8713    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  2  0  0  0  0
 10 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5337669

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
17
8
5
18
13
11
14
15
2
6
4
12
10
16
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 0.57
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.84
20 0.37
21 -0.15
22 0.3
27 0.15
28 0.15
29 0.15
3 -0.37
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.51
41 0.15
42 0.37
43 0.06
5 0.14
6 0.06
7 -0.14
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 donor
1 4 acceptor
6 7 9 10 17 18 21 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051724500000001

> <PUBCHEM_MMFF94_ENERGY>
68.8896

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894911863090183320
10299344 5 17775284962916136119
10319688 140 11023289588781803220
11315181 36 17312824871333054413
11524674 6 15482666901605686823
11719270 70 14851599969107457000
11724838 91 18410011048531305406
12091667 2 18411699873159958917
12516196 113 18343300366686317033
13533116 47 18335135337477770482
13835254 42 18268994198725051192
13968360 50 14707202202021481241
14123256 10 18410573989446418437
14170010 4 18334294280302911276
14251764 18 18060419127098045721
14251764 46 17022621979072134139
14671636 106 17916298506680377879
14849402 71 17845934151273813441
14856354 85 16917064491309666061
15183329 4 18341608218180523203
15419008 47 17167855374869276589
15461852 350 15357702993729351955
15510794 2 17821729421370293331
15716309 27 18272370859136495451
15849732 13 17385725802730416023
17093844 174 17967814921756911193
18335252 98 18408044000506827931
19489759 90 15430036544270138845
20157964 124 18409449189948060866
20621476 8 10303817579017753369
21095086 128 17632858615999937622
21150785 3 17846779624238371794
21267235 1 18412548682956327068
21315763 28 18341049632282892928
21365058 27 17346882256435196911
220451 1 16558743494927831951
22224240 67 18187363242410244490
22896161 15 18410011039714536725
23035841 295 17846497041582195927
232437 2 18060139822208909118
23522609 53 17986980564243039473
23559900 14 17531248413825937033
2835820 82 8934185640588506352
29717793 49 11746937564663762586
335352 9 18408609146443902758
34797466 226 17918278654138862476
3545911 37 18334857212727920388
4073 2 18041284365406749874
4325135 7 18411698790163419543
5758199 1 17846499235846591659
59682541 35 18336265733777171353
5969126 39 18187077335481277285
67123 10 18272088313821352078
8209 1 18186801378703415950

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
28.65
1.33
0.91
4.66
0.08
-0.03
-2.96
-0.44
-1.47
-0.01
1.66
-0.06
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.626

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$