45793607
  -OEChem-04232415533D

 31 33  0     0  0  0  0  0  0999 V2000
    0.6237   -2.0596   -0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.1098   -0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0580    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    1.5802   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    2.2079    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    1.0160    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.1724   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.8377   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569    1.0092    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -1.3985   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.3261   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -0.2191    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.4140   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.0350   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.3991    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    0.4239   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.2257    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.8574   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.8922    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    2.9411   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    2.6826    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    1.9339    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -2.3396   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -0.2519    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -2.3633   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.1405   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.6692    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    0.7382   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.4419    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.2688    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.0247    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45793607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
6
8
12
9
5
10
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.24
12 -0.15
13 -0.15
14 -0.15
15 -0.3
16 -0.15
17 0.26
2 -0.48
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.05
4 0.3
5 0.14
6 -0.14
7 0.12
8 0.71
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
5 2 4 5 6 7 rings
5 3 11 14 15 16 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
02BAC14700000001

> <PUBCHEM_MMFF94_ENERGY>
49.745

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260829328107313231
10366900 7 17775000176545832153
10498660 4 18411420583414617596
11132069 177 18412263934702775445
11552529 35 15194713670850865751
11615757 297 15410895167036210051
12236239 1 17821729442633710748
12403814 3 17530683195755023221
12553582 1 18409166632323028525
12670545 47 17845924204192072649
13140716 1 18267027343951684777
13214271 11 18343299275716819919
13538477 17 17968095390956874714
13760787 19 17458346363975285835
15375462 189 17894910741459881169
16945 1 18411697656387225973
18175812 5 17632295691747501261
18186145 218 15267340730133165134
19050596 39 18113616772425464904
200 152 16588019117356775796
204376 136 15719970132457385006
20510252 161 18272092656165566697
20645477 70 14851596666314314848
21069387 34 16009028341405409395
21267235 1 18338529620156373807
21486144 27 16415185810855365882
23048698 100 17167861959021802994
23402539 116 18412822512722407174
23557571 272 18201450159261962173
23559900 14 18269557148139681614
2748010 2 18195802097311664061
296302 2 16008754627492605052
34934 24 18410288074206753343
350125 39 18050856519768182647
4340502 62 16371018360765714977
4409770 3 15804943302929659830
474 4 17097222855623190428
5104073 3 18339929207958271563
6049 1 17561362863908820528
7097593 13 17536292753291942138
7364860 26 18055636109979102086
77492 1 17748826310868194436

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
8.21
1.69
1.14
0.24
0.21
0.46
-0.09
-0.05
-1.29
-0.07
1.48
-0.07
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.087

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$