184116
  -OEChem-03252305193D

 36 39  0     0  0  0  0  0  0999 V2000
   -2.2368   -2.4290   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -4.1359   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -1.3511   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    1.1823    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    1.7812    0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.0335   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.4676   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.3398    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.5012   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.9998   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    1.8734   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    2.2676    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.8637   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.5633    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -2.3687   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    0.8951    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -2.7984   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.1823   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.8531   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    3.2114    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932    1.1640   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408    2.5021   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -2.7426    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    3.3348    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -3.0954   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8090   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    3.9103    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    3.7041   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    3.3977    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    3.6367    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    0.8789   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    3.2712   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -4.6240   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.9435    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.6713    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -2.8996    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
184116

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.09
12 -0.15
13 0.08
14 0.48
15 -0.15
16 0.63
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.3
21 -0.15
22 -0.15
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.45
4 -0.57
5 -0.48
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 5 6 8 10 14 16 rings
6 6 7 10 13 15 17 rings
6 6 7 8 9 11 12 rings
6 9 11 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0002CF3400000001

> <PUBCHEM_MMFF94_ENERGY>
95.4102

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18126824206012005496
10411042 1 17329990708416358318
10616163 171 18337955696033918956
10693767 8 17626089850879451503
10967382 1 18194964037042867413
1100329 8 18338231553662950554
11370993 70 18410848828820365841
12035759 4 18055883603527293719
12173636 292 18411133662350401332
12553582 1 16609417482244718371
12788726 201 17973440194193602864
13140716 1 18410293635561680379
13583140 156 16950552286074851953
138480 1 17474387972267954431
14178342 30 18194101140102227328
14223421 5 18267026239728436032
14787075 74 18272924999822121741
14790565 3 18267032669680334052
15196674 1 18411417267668125460
16728300 4 16739715223611465266
16945 1 18339084782806339317
19591789 44 18411138039175276605
19930381 70 17977945679285384897
20028762 73 18201430381502437087
20510252 161 18126007306419211057
20739085 24 17474416589630169513
20775438 99 16041917264514438647
20905425 154 18053390082606061868
21197605 99 18339654425463994555
21267235 1 18268155253354627989
22182313 1 18270137776025824198
23227448 37 18412823581741865951
2334 1 18266742574286736399
23419403 2 15219781620893647681
23558518 356 18188772884666998538
23559900 14 17907571433006798802
238 59 17467311605805315365
2748010 2 18339082708458604159
3091708 16 9339054404182192323
335352 9 18266740186522212598
350125 39 18338242681538124953
352729 6 18411702092914382365
474 4 18268709398999840337
5104073 3 18410854335010560312
6138700 20 17979920415449957262
6443956 14 17400645922190066741
7097593 13 17897706709530649290
7364860 26 18051974710345729621
9709674 26 18413392029174350254

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
6.61
4.5
0.66
0.7
2.12
-0.05
-3.41
-0.21
-0.83
-0.17
-0.16
0.14
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.589

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$