6426896
  -OEChem-10042217223D

 46 45  0     1  0  0  0  0  0999 V2000
   -0.6631   -0.5737    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -1.7590   -1.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    3.5037   -0.4394 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6276    1.6770    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -0.0314    0.4384 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4936    0.9453    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.4189   -0.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6902    0.5122    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.3558    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.3261   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    1.5042   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -1.8585    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.5506    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -1.2261   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.6145   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.5177    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    2.2989   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    0.1382   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    0.8154    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    1.8762   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    1.1364    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.0078   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.6934    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    1.4447    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -0.2278    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.1417    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -1.9230    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -1.9471    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377    0.6238   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.9803   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -0.8476   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.0511   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    2.2065   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -2.5979    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -1.0906    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -3.0082    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -3.3585   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -2.0026   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -0.5006   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -1.2412    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    0.2452    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    0.8807   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751   -0.6160   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0923    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296    1.5975    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    1.2787   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6426896

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
30
51
10
40
14
16
44
28
39
45
17
47
4
29
33
19
50
31
49
11
43
25
24
6
35
13
36
37
20
15
27
34
21
7
38
26
23
2
5
48
8
9
41
12
18
32
46
42
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
13 0.06
15 0.66
17 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 17 anion
5 12 13 14 16 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0062111000000001

> <PUBCHEM_MMFF94_ENERGY>
35.9111

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18342457079848470648
10498660 4 18265048046880692476
10906281 52 18339088060589423637
11132069 177 18334581221913263475
12011746 2 18409160017852009143
13132413 78 18339930299127955209
13140716 1 18265343987333473857
14341114 328 18040719151857454698
14787075 74 18041001773379598882
14790565 3 18410862079063856720
14955137 171 18201174220603597283
18785283 64 17970648482610472621
20600515 1 17895776014193111223
20671657 1 18196936801516776813
20681677 274 17752763528858772986
21652331 79 18408881820346671938
23198884 109 16702305668011215714
23402539 116 18341606053859936534
23558518 356 17186422556875544317
23559900 14 17684637740951448658
34934 24 18335696096981766731
394222 165 16446771481260296454
44154327 71 18409168822893512676
537710 114 18335425664402787124
81228 2 17472435257271640709

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
9.37
2.81
1.23
7.45
1.19
-0.19
0.88
2.7
0.72
-0.24
-0.79
-0.22
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.459

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$