69596881
  -OEChem-04232412543D

 34 34  0     1  0  0  0  0  0999 V2000
   -2.6610    2.1041   -0.0847 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -2.3323    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.2998   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.6915    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    3.1653    0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    2.6751   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.0949    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -3.3182   -0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.0627    0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1637   -1.0873    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.1782    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -2.2926    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.6652   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.1492    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.6661   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.1754   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.9896    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.5027   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -4.5772   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -1.0508   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.8215    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -2.1086    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.4852    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.6968   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    1.5409    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -3.2056   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.2035   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    3.0233    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    2.1573   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -5.3341   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -4.8494   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -4.5046    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036    2.3368    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    4.0584    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69596881

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
3
6
18
32
5
10
15
13
33
36
2
35
23
17
26
29
12
7
31
9
8
14
20
28
11
16
30
19
24
22
21
27
4
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.35
10 0.14
11 -0.14
12 0.57
13 -0.15
14 -0.15
15 0.52
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
23 0.37
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.5
34 0.5
4 -0.77
5 -0.77
6 -0.7
7 -0.73
8 -0.73
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
4 1 4 5 6 anion
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0425F6D100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1682

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336256860385917125
12173636 292 18411136926557337517
12788726 201 18117829113130510323
13764800 53 18261114096970694144
17134986 127 18264202517858940294
1741750 31 18409444778520743432
18186145 218 18271523091978333600
18785283 64 18049175366621558963
21041028 32 17612612415450942419
21202864 24 18268448969468460027
21524375 3 18189046504175093402
22182937 141 18411425037369511160
23557571 272 18050280672455310790
23559900 14 18272374140892494686
25 1 18197501727254913392
2637199 183 18266469706625200344
3060560 45 18122334684273995958
3084891 72 18196933262948424098
458136 41 18124609586970084451
474 4 18121492458441323029
57210444 14 18268443342924268902
6049 1 17986676081051923712
621550 34 17409927364155209664
633830 44 17985554355505555125
6442390 28 18340781364082704355
6443956 14 17329141889422985079
7364860 26 17690837861545416551
7399639 24 17554322906274124344
81228 2 18043807804130986027

> <PUBCHEM_SHAPE_MULTIPOLES>
355.55
6.85
4.56
1.17
5.94
3.25
0.1
-4.31
1.16
-5.9
0.42
-0.4
-0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.72

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$