65084
  -OEChem-06042102363D

 36 38  0     1  0  0  0  0  0999 V2000
    0.6130    0.6849   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -2.8228    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -1.9417    0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    2.7664   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    1.0050    2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225   -0.0658   -2.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    0.7907    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -1.6493    0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1431   -0.5214   -0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7865   -1.9615    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.7036    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.1696   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.5275   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -0.7568    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    1.6932   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.2785   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.2609    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    0.4059    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.6311   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.5843    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    0.0449   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    0.4762    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -1.3636    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -0.8357   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -2.5463   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.5908    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    2.6473   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -0.6150   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.3578    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -3.5169    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.3651    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919   -1.7825    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.5205   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    1.0173    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.3778   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    0.6555   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65084

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.08
22 0.08
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 11 13 14 15 18 19 rings
6 12 16 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
99

> <PUBCHEM_CONFORMER_ID>
0000FE3C00000001

> <PUBCHEM_MMFF94_ENERGY>
62.6803

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.863

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17760364393008035602
10912923 1 18060136548230330957
11089746 13 17846217804510689672
11471102 20 18335415760339986854
11796584 16 15195015903467496700
12107183 9 17409943431121552971
12236239 1 18059853939925527663
12390115 104 17975992169789206508
12403259 415 17749105569578516269
12616971 3 18272368642321356639
12633257 1 18334848442626378146
13140716 1 18334013934697001322
13583140 156 16733254733593408856
13631057 29 18125431167170239839
13675066 3 17385726910905350268
13760787 5 18411979152448279180
14386348 63 17240489074334292179
14739800 52 17345736612811179232
14848178 96 18196932395429197832
15196674 1 18336264634508357034
15342168 16 18335427905959094813
15375358 24 17458620108047559613
15475509 35 16153696584642492088
15475509 8 17842023017389795878
16988056 13 14675732749332890529
1813 80 17696765363149304046
18186145 218 18410579483142243350
200 152 18343013381308445237
204376 136 18335140920486576066
20612939 158 18410571782355513484
20645477 70 18261385620740398814
21033648 144 18337383941798416044
21033648 29 17458336438131791741
21033650 10 16701484311018024112
21065201 7 15574715759455174427
23184049 59 18333455335144043188
23366157 5 17343803490548633135
23402539 116 17131823257871675205
23559900 14 15864628337121981306
23569943 247 17768821857902944534
335352 9 18408603678628599742
34797466 226 15051729832578599760
4340502 62 18335435547618498667
474 4 18413674603683871978
5104073 3 18261387918827256866
6034566 193 17608947708888704204
633830 44 18200327544957582574
77492 1 17988640757859126155
8272917 22 18340488859176439862
90127 26 17894628128090288996
9981440 41 17123359444757303488

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.36
2.08
1.28
1.8
0.41
0.12
-4.43
-0.32
-2.94
0.17
2.38
-0.23
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.195

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
