5359271
  -OEChem-03112018233D

 46 50  0     1  0  0  0  0  0999 V2000
   -1.3093   -1.2177    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -3.4972   -0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.2639    0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.1124    0.6476 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0199   -0.5841    0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2082   -0.8528   -0.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8116    0.5396   -0.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0579   -1.7583    1.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246    0.1120    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.2953   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.4623   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.3568    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    1.2918   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -2.9435    0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8055   -1.7020   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -0.0824    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -2.6434   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    2.0071   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    2.2883    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.6136   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    1.6808   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    1.3013    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854    0.9562    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -1.4281    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.3656   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -2.1566    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -0.6013    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.4020    2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    1.2026   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    2.5172   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.1981    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.6448    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -3.7357    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.5747   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.2661   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.7984   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.1677    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    2.0879   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    2.5470    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    2.2515   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.6972    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    2.2670    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    1.3838   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623    1.7259    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406   -0.0054    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889    0.8561    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359271

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.42
15 -0.29
16 0.08
17 -0.29
18 -0.15
19 0.27
2 -0.68
20 0.08
21 -0.15
22 0.28
3 -0.36
34 0.15
35 0.15
36 0.15
4 -0.81
40 0.15
41 0.4
5 0.14
6 0.14
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
5 1 5 8 10 16 rings
6 10 13 16 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 14 15 17 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>
0051C6A700000001

> <PUBCHEM_MMFF94_ENERGY>
84.8849

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341617040069859584
10863032 1 17632006554754888910
10948715 1 18271240624979825820
11578080 2 17985267624037442272
12035758 1 18339348657730154330
12423570 1 17904795471416468130
12730499 353 18343312452792736499
12778500 126 17556600759539042041
12788726 201 17543359700859633439
13140716 1 18408040697661341699
14223421 5 18119525428055449605
16945 1 17970072342922748492
17980427 23 17897724499169177196
17980427 26 17416659450028771736
1813 80 16341468878046802398
20691752 17 18040713654246892871
20905425 154 17610051278948935190
22112679 90 17472142151238564838
22149856 69 18265359269708309257
22182313 1 18192739879839685443
23419403 2 17908749173417220530
23558518 356 16669393118183195676
23559900 14 17751924606060587821
25222932 49 16878807018422709473
2748010 2 18262257567520341591
3060560 45 18334863762305491047
350125 39 18263926531813776920
427121 178 18413103970070914056
4340502 62 18202005438793955291
458136 41 18342172237343080195
465052 167 17240776090109283641
495365 180 18131064913846203585
5845 1 10258497333482299506
5939293 188 17968105264870651069
6442390 28 18412266155454289539
7364860 26 18196649596979268695
81228 2 17761180590963796010
84936 31 17844230840073416855

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
6.62
3.09
1.55
9.01
2.5
0.19
-5.01
1.83
-1.02
-0.71
-0.62
-0.24
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.844

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$