520752
  -OEChem-04262423073D

 31 33  0     1  0  0  0  0  0999 V2000
   -0.2607    2.3578   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    1.4006   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.4286   -0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.2167    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.7829   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9228    0.2068   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.1921   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -2.1330   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851   -1.4369   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195    0.9963   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -1.7350   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.9057    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    0.4535   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.9067   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    2.6055   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -1.6601    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    1.1940   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.5275    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -2.9807   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -2.1067   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -1.2041   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.4466    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -2.8151   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    2.2253    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.7973    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    1.5861    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    3.2162    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    3.1663   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -2.0782    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -0.7206    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -2.3772    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520752

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
13 0.08
14 0.08
15 0.56
16 0.28
2 -0.36
22 0.36
23 0.15
3 -0.36
4 -0.9
5 0.41
6 -0.14
7 -0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 1 2 10 13 15 rings
6 4 5 6 7 8 9 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007F23000000001

> <PUBCHEM_MMFF94_ENERGY>
45.8839

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340480084816632224
10967382 1 18050566536482201718
11578080 2 17129832098459623425
11680611 10 17896585220343761538
11680986 33 18339918221289411788
12032990 46 18336834177088969095
12423570 1 10302942432265889063
12730499 353 17106492468895849237
13140716 1 18338796715065411657
13380535 21 18267594506824911580
13380535 76 18051405171949419135
13897977 150 18340478967845560540
14790565 3 17688326985089500037
15219456 202 18342452651594666032
161256 15 18341054098589860422
16945 1 18194680603613758943
17804303 29 18412266099709268470
17844478 74 18409173224628569955
193761 8 18339077090525225964
20510252 161 18413670218691074560
20871998 184 18343584006099626799
20871998 22 18336836410830405891
21501502 16 18410292467520544630
22802520 49 18342456997974975574
2334 1 18410571807629412437
23388829 49 18196648725364625829
23463225 33 18408886273536700470
23559900 14 17910673160659361478
25 1 17617934734212355709
2748010 2 18411130333792944733
5104073 3 18339357466670993082
5255222 1 18120086191638122828
53812653 166 18269828719095731368
54173680 148 18265055730113155943
7364860 26 18272932760838211254
81228 2 18260550009135951177
8809292 202 18264493879718815746
9709674 26 18269833108141143814

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.11
2.86
0.77
0.11
0.95
-0.14
-1.68
-0.82
0.53
-0.04
0.05
0
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.766

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$