54688430
  -OEChem-04242404323D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.0545    1.9191    0.2163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.3126    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.4382   -1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    1.7341    1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    3.2317   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780   -1.7636   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    2.9687    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    1.2631   -0.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.8049   -0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    0.8204    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -0.9716   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.4846   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348   -0.0462    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.7949    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -0.3319    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    1.1043   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -2.3031   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.4045    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.2002    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.2359   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -0.9162   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -2.6771   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -1.7294    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -2.9231    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    0.6719   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.5753    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    1.9920   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -3.0709   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    0.3372    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -2.0777    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.4613   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -3.7140   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129   -2.0261    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -1.0633   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -3.5829    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -2.6569    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647   -3.4825    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688430

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 -0.01
11 0.03
12 0.05
13 0.08
14 0.71
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.28
25 0.42
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.65
5 -0.65
6 -0.36
7 -0.57
8 -0.75
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 10 15 16 19 20 21 rings
6 11 13 17 18 22 23 rings
6 2 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03427AAE00000001

> <PUBCHEM_MMFF94_ENERGY>
76.5144

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18269818910149972858
108634 29 17968947516304783938
11796584 16 18187074014827400539
11963148 33 18047465913808853562
12166972 35 17749113313394358711
12363563 72 18336839610137793257
12403259 226 18409444778210065661
12633257 1 18197792015436138801
13083527 12 18413110580131278780
13140716 1 17911228748463512560
13544653 18 18410297999306592029
13955234 65 17982733279441662665
14178342 30 17843416084919926688
14251751 18 18335702758518357811
14341114 328 15123504839317010251
14790565 3 17688873455585651148
14848178 5 18409164389812302762
14866123 147 18195531398793255177
15196674 1 18410012126198909325
15352361 1 18409729534456796651
15927050 60 17767120174958864156
17492 89 18409449184756262282
200 152 18201712921087308341
20028762 73 18273212010500773582
20261772 1 17988917869101734702
20567600 70 18409164428693998370
20645477 70 18261671583599198657
21033648 29 17416381205004351842
21033650 10 16660635220895656621
21267235 1 18342741772283421038
221490 88 18410573976820304316
22393880 68 17895182290983617147
23559900 14 18336817624327318793
26918003 58 18341326700132644981
3004659 81 18040432200412241303
3421961 26 18339923826243092129
439807 62 18187649154631854603
463206 1 18264773332225346771
465052 167 18341617040032611518
5104073 3 18273214166489161296
5283173 99 18189043210389274149
5718773 13 18336260232457490315
5924683 9 18268710519796387585
59554788 248 17632290125760348412
76465 3 18408886230555385529
9709674 26 18261115222547323297

> <PUBCHEM_SHAPE_MULTIPOLES>
457.56
12.48
3.28
1
3.9
0.29
-0.03
-11.05
-1.39
0.5
-0.3
0.25
-0.01
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.691

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$