9415
  -OEChem-07242308163D

 46 48  0     1  0  0  0  0  0999 V2000
    0.6192   -0.8741    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.8645    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.5996    1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532    1.4319    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -2.3190   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    1.3913   -1.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.2735    0.0816 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6856    0.2149   -0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7308   -0.9790   -0.8838 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5914   -2.1696   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.5828    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.4660   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.7410    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.7641    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.4219    0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5930   -1.3408    0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3912    1.1050    0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0672    2.2780   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5807   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -0.8866   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.4564   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.7229    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    2.0375   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.4662   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.0636   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.4953   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -3.0223   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.5000    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.2019    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    1.2047    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.3251    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.6359    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -0.8744    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    3.3373   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    2.1958   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -1.9458   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.3568   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.7413   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -3.2778    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -3.3326    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -2.6387    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    1.8895    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    3.0888   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684    1.8961   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.2684    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    2.3867    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9415

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.27
12 -0.28
13 0.41
14 -0.29
15 0.28
16 0.06
17 0.34
18 0.42
19 0.66
2 -0.43
21 0.66
3 -0.68
32 0.15
4 -0.68
45 0.4
46 0.4
5 -0.57
6 -0.57
7 -0.81
8 0.41
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
5 7 8 12 13 14 rings
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000024C700000006

> <PUBCHEM_MMFF94_ENERGY>
64.4693

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129658750207082176
10616163 171 18264495168340801844
10759866 29 18041008328063746910
10863032 1 18201153269816385405
10967382 1 18410857685158708494
1100329 8 15960050269813507570
11132069 177 18337392638901422717
11370993 70 18342732983962785857
11640471 11 15913318079364577492
11680986 33 18411704266246799542
12011746 2 18411703162397993876
12077114 3 18410571799166162794
12382932 28 18413108368349715424
12422481 6 18194150515388874691
12553582 1 18335711575748710548
12596599 1 17774448165752820663
12633257 1 18333725810772858248
12788726 201 12974421328800172503
13140716 1 18267024951116967097
13224815 77 18272367594180557286
14223421 5 18409734005760624314
15196674 1 18411135810103113204
16945 1 18265060304437702285
17349148 13 18337658823710228559
17492 89 18343580733272075295
18219364 16 18192438476203795169
18981168 100 17916847123784061322
20691752 17 17894910698557706633
20905425 154 18051147065800277159
22721475 48 18409453617268201844
23184049 59 18413395344920978347
2334 1 18411423894770722492
23419403 2 16548572157730622549
23559900 14 18337112251036793262
238 59 17469854728987596733
2748010 2 18339084791433230036
4340502 62 18340491041869437905
7097593 13 18114170913860366002
8809292 202 18263648368425526566
9709674 26 18412263951866969758

> <PUBCHEM_SHAPE_MULTIPOLES>
433.13
6.87
2.94
1.3
1.65
0.39
0.01
-0.22
-1.55
-0.43
-0.05
-0.39
0.05
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.615

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$