5319512
  -OEChem-03252315473D

 40 43  0     1  0  0  0  0  0999 V2000
    1.7543   -2.4899    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632   -4.1389    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.8621   -0.3090 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2527    1.4850    0.1512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0039   -0.0265    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.1933   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.9208    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    1.0565    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.4096   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -0.5151    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    1.7762   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.4440    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -1.9084    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -2.2996    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    3.2842   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.7901    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    2.7042   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.0985    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    2.3321    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    1.0321    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.7692   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    1.7774    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    3.2797   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    1.9596   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    1.3910    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.1632    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.5348   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.0077    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.9856    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    3.9203   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    3.5783    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    3.5177   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.7234   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.8750    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    3.0557    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.7430    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -4.5878    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -3.5813   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -3.0858   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.8793   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
11 -0.14
13 0.08
14 -0.15
15 0.27
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.28
29 0.15
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 0.41
5 -0.14
6 0.14
7 -0.14
8 0.27
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
6 11 12 17 18 19 20 rings
6 3 4 5 7 8 9 rings
6 4 5 6 10 11 12 rings
6 5 7 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00512B5800000001

> <PUBCHEM_MMFF94_ENERGY>
77.1838

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17910653682988105640
10411042 1 17257371276684291306
10616163 171 18193559097780213378
10967382 1 18410011060973140873
1100329 8 17978511936015393187
11370993 70 18410845564629565593
11680986 33 18337961065049000673
12035758 1 18194965141403571930
12173636 292 18339636870856632196
12553582 1 16897649584888971542
13140716 1 17977104883328188371
13583140 156 16950827198341365513
138480 1 17689995635496056835
14081887 123 17406823455398967128
14223421 5 18409735045226904633
14790565 3 17331980317661773128
15006816 218 18411419483965974876
15042514 8 18048316931439249810
15442244 35 18263636432948859480
15475509 8 16549479864782987101
16110190 28 18191840411568265274
16945 1 18338240465255664501
19591789 44 18337675187714935310
20510252 161 18198909303801898625
20905425 154 18342181080612404983
21267235 1 17830741215886314162
22182313 1 18262241015185712461
2334 1 18337953385373071315
23402539 116 18055065734258951343
23419403 2 16666527348625861654
23559900 14 18127414664967329432
238 59 17684604871729789181
2748010 2 18264491693622400263
3091708 16 9337648124409759121
335352 9 18410009931818748476
34934 24 16970262423761765220
350125 39 18338526243984953593
352729 6 18265617778118111917
54173680 148 17905045103088622448
5939293 188 17906729198488810851
6438718 38 17771917296392205799
7097593 13 18043505331760603914
7364860 26 18268994193590540836
7832392 63 17907574731884495505
90525 40 18194402431630533054
9709674 26 18411420596399622663

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
5.62
4.6
0.76
1.14
2.21
0.08
-3.4
-0.57
-0.72
0.67
0.23
0.12
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.425

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$