5284604
  -OEChem-03112018103D

 41 45  0     1  0  0  0  0  0999 V2000
   -1.9793   -0.6326    1.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -1.9798    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -2.7779   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.4086    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.6768    0.4563 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3557   -0.5401    0.6425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3992   -1.0114   -0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2459    0.2509   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8206   -1.4753    0.9659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0713   -0.0242    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.5681    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -1.7226   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.3787   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    1.0444    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.5167   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.8819   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.3917   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.4951    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.6928    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.4888   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.4522    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    2.4646   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -0.0633   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -2.1115    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.8644    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.3993    2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -2.1261   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.0347   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.1281   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.3471   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    2.0092    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1789    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -3.6589   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -3.3479   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.5963    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    1.8085    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.6738   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    1.3949   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    3.2612   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    3.2330   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    0.6337    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 0.27
2 -0.68
20 -0.15
21 0.08
22 -0.15
3 -0.57
35 0.4
39 0.15
4 -0.53
40 0.15
41 0.45
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
5 1 6 9 11 18 rings
6 11 15 18 20 21 22 rings
6 5 6 7 8 10 14 rings
6 6 7 8 11 13 15 rings
6 6 7 9 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0050A2FC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.6247

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271820015963139728
104564 63 18198336458370187359
10863032 1 18342738524644300486
10871710 139 17902803194970268340
10948715 1 18412544280098000824
11578080 2 18059581359726296072
12035758 1 18123467181488417578
12035759 4 17544769279130053245
12403814 3 18053381295292943232
12423570 1 18050885317571394698
13132413 78 16471197424165701145
13140716 1 18264780869718274027
141345 1 9867575526027924774
14142880 1 18123169449897071192
144361 1 17975456556621511950
14817 1 11013133811885797458
14955137 171 16249400670319975824
15881359 60 17823394068430208061
16945 1 18043550497024621706
17357779 13 17771046487414820607
20511035 2 18261680255301628006
20525323 117 18188770681549222744
20905425 154 17033595942530700131
21501502 16 18340195345670149026
22112679 90 17833561462699824093
22182313 1 18265075594843204679
22802520 49 16894278993386693981
2334 1 18335997397442801405
23388829 49 17831577948160929228
23419403 2 16976144274078557578
238 59 17833244451517414125
2748010 2 18117576041041241405
34934 24 18040714805018507597
4340502 62 18060704979073783665
495365 180 17907553862633733757
5845 1 16976982565494346420
7364860 26 17617652159892679229
81228 2 18193261117059691691
84936 31 17484503552215662023

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
4.39
3.21
1.51
0.6
1.26
-0.16
-2.48
-0.87
-1.47
1.23
0.39
-0.02
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.593

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$