60206540
  -OEChem-05132418453D

 27 29  0     0  0  0  0  0  0999 V2000
   -1.3373    0.1391   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.4650    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.2200    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -2.0402    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    1.5212   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.9389   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.2859   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -0.0983    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    0.4401   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    0.6268    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.1957   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.8050    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -0.7986    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -0.3864    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    1.7977   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -1.3709   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.0451   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    0.2808    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.1715    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.5150   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.0680   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918    0.3913    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.7135    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862    0.7549   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -2.5634    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -1.0644    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.8505   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60206540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
8
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.69
10 0.27
11 0.11
12 0.04
13 0.23
14 0.16
15 0.47
2 0.45
24 0.36
25 0.15
26 0.15
27 0.15
3 -0.9
4 -0.57
5 -0.57
6 -0.62
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 cation
1 3 donor
3 2 4 12 cation
3 2 5 11 cation
3 5 6 15 cation
5 2 4 11 12 13 rings
6 1 3 7 8 9 10 rings
6 5 6 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0396ADCC00000001

> <PUBCHEM_MMFF94_ENERGY>
21.0314

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335421257581549516
10608611 8 18114457877572925285
10980938 120 18411699859462589282
11031198 65 18334861610252341774
11471102 20 18409728448125502428
11543360 7 15841551937512609544
11578080 2 12469478482456595967
11615757 297 18342176665665248401
12236239 1 17775002371469299077
124424 183 17531238435798821906
12932764 1 17749106681964795003
13581323 91 14779265310844661499
13705890 14 13973970913171846380
14144814 61 18343301435879667203
14251717 144 18412259523602589919
14289901 80 16443069417019191224
14897335 6 18342172310463097098
15219456 202 17967813825569261111
15279307 12 17988920068014499863
15309172 13 18408324397319997259
15342168 16 18190189064450319333
15653759 3 16950284009363531385
15775835 57 18202003243791548781
16945 1 18410011014171755146
17844478 74 17822013086052181741
1813 80 17626961772290698678
18175812 5 17748829634983088087
18186145 218 18341617027073629188
19049666 15 17460306651531464943
19422 9 17846498114965453847
200 152 18343577469644601207
20279233 1 17603588508746617011
204376 136 18335985384419358924
20645464 45 17458345239036479257
20645476 183 17775278370589658759
20645477 70 18264198128497848663
21499 59 18340485659467709870
21524375 3 18339641251865334918
21639500 275 18411691110508887773
21730867 7 18261112962962028239
22854114 111 18409450284267909540
22854114 59 18260551142880411417
231179 274 18113894961957961268
23402539 116 16487253253422264536
23402655 69 18343298141666456381
23557571 272 16660925478816308423
23559900 14 16443343109731809626
25 1 18409449193625817254
2748010 2 18194128640682682766
474 4 18341048626669961968
63268167 104 18341608213536974056
633830 44 18200890529450187820
77492 1 17775000159445175043
81228 2 16680330501626256130
8272917 22 18198629839481415663
9981440 41 17052712524517587784

> <PUBCHEM_SHAPE_MULTIPOLES>
278.81
7.05
1.6
1.01
2.47
0.23
0
-2.05
-0.08
-1.46
0.02
1.18
-0.07
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.303

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$