70680600
  -OEChem-05112420483D

 31 33  0     1  0  0  0  0  0999 V2000
   -4.8185   -1.2030    1.0673 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.6410    1.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.3071   -1.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    2.6619    0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.2589   -1.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2233    0.8194   -0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753   -0.8637   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.4614   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.8115   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -2.0077    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -0.1409   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -2.4723   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    1.3455    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.4771   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -1.1027    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    1.4805   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.4403    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.8434   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -0.0945   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.6532   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.1073   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.7318    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    0.3275   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -3.1564   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -3.0795    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -1.9473   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -2.0936    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    2.4788   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    1.3605   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.2167    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    3.1248    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.29
11 -0.29
12 0.28
13 0.57
14 -0.29
15 -0.15
16 -0.15
17 0.18
18 -0.15
2 -0.57
21 0.4
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.37
31 0.37
4 -0.8
5 0.51
6 0.2
7 -0.17
8 0.03
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0436801800000001

> <PUBCHEM_MMFF94_ENERGY>
53.7017

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18125449862777724744
10366900 7 18336273426406522043
104564 63 17699855016724344696
10608611 8 18335698304383889149
11615757 297 17917433111973868859
11640471 11 15553301791579052896
12403259 226 18410009923160215893
12506688 2 18194965145466553462
12932764 1 18202562895315406759
13134695 92 17987223448626611628
13140716 1 18047757292916163059
13296908 3 18113621162267306079
14223421 5 18408884070540276459
14251745 187 18114466677834294818
14289901 80 18201433731549897561
14866123 147 16324005141199572883
15196674 1 18260554381001169559
15219456 202 18408601431368991823
15501101 241 18408045091296340742
16945 1 18340473556191808622
17804303 29 18337115579003431943
18186145 218 17775287200493695157
19049666 15 18266448811345593725
200 152 18343013385946421207
20559304 39 18114474464747055173
21041028 32 18129382609801006864
21267235 1 18188225224908485879
22854114 111 18272651272464967339
22892500 29 18272358750816807133
23175994 123 18058168328402085214
23419403 2 15956043774397058422
23559900 14 18187365402746886135
2748010 2 18260824848382752767
31174 14 18342739654110059545
3286 77 18341896289952271655
495365 180 18056453120232723093
5104073 3 18262520290611426553
53812653 166 18411697664797611206
6438718 38 16769570288425763993
7364860 26 18413671300906918286
81228 2 17475779326939584198

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
6.77
2.3
1.18
5.56
0.1
0.33
1.88
1.44
-1.05
0.29
-0.26
-0.44
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.469

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$