5463907
  -OEChem-04242416223D

 45 49  0     1  0  0  0  0  0999 V2000
   -1.8630   -0.4436   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    1.7241   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -3.2018   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.1522   -0.3756 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2812    0.6286   -0.6675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491    1.4886    0.4692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1943    0.8603   -1.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2639    0.9140    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.7052   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.7635   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.5916    1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    1.7981   -0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2099   -0.5873    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    1.4912    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.4249   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.3897    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.3287   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.9416   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.7066    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.6271   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -3.3264    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    2.6541    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    2.5164    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    1.2963   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.5083    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.7136   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    0.0081   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    2.5570    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.8400    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    2.8216   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -0.5857    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555   -1.1050    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.4890    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    2.1623    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -0.6546   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.7357   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    1.3076   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -0.1109    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.5114    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2505    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -4.3497    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    3.6290    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    2.2532    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    2.8018    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -4.1092   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463907

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.28
13 0.14
15 0.27
16 -0.14
17 0.08
18 0.27
19 -0.15
2 -0.56
20 0.08
21 -0.15
22 0.28
3 -0.53
4 -0.81
40 0.15
41 0.15
45 0.45
5 0.14
7 0.28
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 5 7 10 17 rings
6 10 16 17 19 20 21 rings
6 4 5 6 8 9 15 rings
6 5 6 7 11 12 14 rings
6 5 6 8 10 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00535F6300000002

> <PUBCHEM_MMFF94_ENERGY>
87.4036

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18339073792264720793
104564 63 18264488558233354115
10863032 1 18341607118763451180
10948715 1 18336833004594474416
1100329 8 18195801877999540730
11578080 2 16264674806791324776
12592029 89 18044102254483251848
12716301 132 18341606066053372016
12788726 201 17975713979654758220
13140716 1 18262790766456960378
13681431 1 17109622777749942807
141345 1 18047790076533129312
144361 1 17242424300587695518
14787075 74 18130784603338782785
14817 1 8302335610506118337
14955137 171 17835524821258646026
16752209 62 18336540646070350447
16945 1 18118947325245956594
19591789 44 18337675204699937463
19765921 60 18271805662155951853
20510252 161 18194114359594514354
20600515 1 17252271685465826041
20645476 183 18410857646293344061
23419403 2 17058647597651854008
23493267 7 18201999932509056456
23558518 356 18194964277572235100
23559900 14 18343862213587380680
2748010 2 16894233939122106786
276578 36 18338522910953422117
394222 165 18194689159204736121
404807 78 18187936144683813467
427121 178 18271257014580568681
4340502 62 18338528430513944257
5845 1 15827994610917218166
6443956 14 17112693688336689161
81228 2 18123490515607483579
8272917 22 17906176153168200977

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
4.94
3.53
1.5
0.4
3.53
0.09
-4.06
0.2
-2.33
-0.66
0.37
-0.34
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.653

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$