131751288
  -OEChem-09042104503D

 42 44  0     1  0  0  0  0  0999 V2000
    2.7111    0.8555   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    1.8370   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.0476    0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.1292    0.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3519   -1.1669    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9698   -0.2832    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1423    0.9573   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.8172    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.3705   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.1965   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    1.0421    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -2.5925   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.1998    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.9822   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    0.6044    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -2.7413   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    1.6003   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.0779    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.8395    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.0904   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.6433    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.6879    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.5061   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.9793   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.4051    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -1.7157    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -0.9709   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -1.6738   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.9101    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.4314    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    0.4950    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -3.0811    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -3.3227   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -2.4908   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -3.4663   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    2.2105   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -0.9771    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.1608    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440    0.6256    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    2.1450   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    2.0737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    2.9635    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751288

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
17
24
8
10
18
4
23
5
25
22
20
9
2
19
3
11
15
27
16
6
21
26
14
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.28
12 0.14
13 -0.18
14 -0.04
15 -0.18
16 -0.3
17 -0.01
18 0.18
19 0.66
2 -0.28
20 0.06
3 -0.57
34 0.15
35 0.15
36 0.15
5 0.14
6 0.28
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 2 13 14 15 17 rings
6 4 5 6 9 10 12 rings
6 4 5 7 8 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
07DA5D7800000001

> <PUBCHEM_MMFF94_ENERGY>
41.4579

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18342465867130310993
10863032 1 18261956245536581867
10871710 139 17469617655519883476
10922049 32 18335138678629477778
10948715 1 18334573525247037782
12119455 92 18408880724560240818
12236239 1 15213023751798430217
12403814 3 18262805201651806715
12423570 1 18192452954353972786
12592029 89 18334294228267386506
12670546 56 17312811684976321480
13140716 1 18119536676300257409
13583140 156 17168406200039680166
13965767 371 16012114529222703869
14787075 74 18341893030388618095
15219456 202 18263647273182407879
16945 1 17834115247525533443
17357779 13 17769921691483715927
18186145 218 18198914621118584180
18222031 100 11963392946698227944
20344682 1 18334860519778963221
204376 136 18413110575841274422
20645477 56 18338799030596440648
21524375 3 18335136488127552666
22182313 1 18337973219638013591
23227448 37 18265617765496941524
23402539 116 17895188931071466103
23419403 2 17832468294781436539
23557571 272 17532389573339697397
23559900 14 18190738627233239562
238 59 18123158274550130781
25 1 18202843240462478288
2748010 2 18265916703489118910
3323516 105 18341338773259210551
350125 39 18054511571555143635
4175511 318 18339365274678748300
4340502 62 18202571683008547515
458136 41 18271531909466999447
495365 180 17981300332401540485
5104073 3 18115595816652952785
633830 44 17916314839823416557
69090 78 18408602578040772722
81228 2 17691101044235444675

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
7.83
2.54
1.21
2.45
1.54
-0.24
-4.9
0.06
0.5
0.91
-0.33
-0.13
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.869

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$