748350
  -OEChem-04252413353D

 28 30  0     0  0  0  0  0  0999 V2000
    1.2661   -0.6274    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.0783    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.2332    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.5255    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.7185   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.5971    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.6637    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.5274    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.9523   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.7112   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.9023    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.1485   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.4555   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.3067    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.8889   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936    0.8278   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.4087   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376   -1.5453    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    2.6077    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654    1.9623   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -2.7218   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    0.0185   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -2.2899   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -1.1437    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.8804   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    1.7411   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6112   -0.4804   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.5339    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
748350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 0.71
12 -0.15
13 -0.15
14 0.43
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.55
4 -0.62
6 0.14
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 5 6 7 8 rings
6 4 14 15 16 17 18 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B6B3E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7394

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410565202149955725
10968037 39 18408606971755373917
11806522 49 18408041806126374380
12107183 9 17691972561629148795
12236239 1 18060702792471128145
12516196 113 18131630101593786625
12596602 18 16486971838385510467
12916748 109 8862945000087877045
13167823 11 18411417323666133143
13288520 33 18411702071502641613
13685833 64 18335425690399535227
14251731 8 18408321060473098397
14251764 18 18273219703630088769
14252887 29 17489596640879228782
14341114 176 18411706486602453737
15188451 53 15410314664326904405
15196674 1 18410856564024603043
15242433 33 18410012143341939711
15352361 1 18410856559798149057
15788980 27 18186804681728464849
17834072 33 18411982485448395804
17834072 8 18260259734129583637
17844677 252 18411143532317668057
1813 80 17385724698807510341
18186145 218 17313379058751254089
19141452 34 18412263952336390335
200 152 18272931617881207401
20261772 1 17917988399589661454
20374829 77 18335136483985585571
20645477 70 18411420575230812878
21250096 35 18343864420082193585
21267235 1 18410864256252994927
221490 88 18190749819442759019
22485316 2 18411136939410389251
23402539 116 18335134289120186325
23557571 272 17603298228818217108
23559900 14 18411693318222642673
239999 70 18272375261430735350
26918003 58 18343018887103149281
2871803 45 18260265222723462194
3004659 81 18260548901187181122
3268164 11 16298376938415860149
335352 9 18410855443961493653
33824 294 18409165498525957290
3545911 37 18410856568593786001
4047638 21 9583518724691403468
4073 2 18041284364820940578
42 15 18411983559306231869
4214541 1 18410573964188609893
465052 167 18272656765797029334
4921388 177 16371017355447923275
5104073 3 18413388722039035440
5283173 99 18188483567344399293
542803 24 17240485805579336901
559249 180 18337387141681017331
57483677 66 18411698794326712543
7495541 125 17988638623154950400
77779 3 18410012152216684853
9709674 26 18190183562744672211
9971528 1 18040715891787632732

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
13.23
1.76
0.6
4.58
0.09
0
3.71
-0.11
-0.17
0
-0.02
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.685

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$