70582108
  -OEChem-04192412153D

 34 36  0     1  0  0  0  0  0999 V2000
    1.9449   -0.0766    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -3.1033   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    1.1656    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    0.0048    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    1.7657   -0.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -1.3535    0.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -0.2473    0.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.9028   -0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.8811    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076   -1.7914   -0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763   -1.1576   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -0.5243   -0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9876    0.6437   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.2610    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.2327   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    0.8428   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.8255   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    2.2680    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2553    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -1.4338    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.8899   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.8666   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.3837   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -1.2740    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.4354   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.3155   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -3.4559    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.6872   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    1.9605    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0835    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    2.6250    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -2.0976    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.7045   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496    1.8665   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70582108

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
36
39
13
14
23
11
31
3
12
37
28
18
40
38
25
16
15
24
22
26
10
32
29
27
9
17
19
2
20
5
21
33
35
4
8
30
34
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.41
18 0.28
19 0.47
2 -0.68
27 0.4
28 0.15
3 -0.56
32 0.15
33 0.4
34 0.4
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 -0.9
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 8 cation
1 8 donor
3 4 5 15 cation
3 4 6 14 cation
3 6 7 19 cation
5 1 9 10 11 12 rings
5 4 5 14 15 16 rings
6 6 7 14 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0434FF5C00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4952

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337391513414262869
10871710 139 16680076042458359932
11132069 177 18259707804276409484
12403259 118 18187920750708900724
12403259 415 18412271648986265532
13214271 11 18408601487319500805
13583140 156 17242705771649435404
14341114 328 17386002923111428680
14787075 74 17987233515681780714
15099037 37 18188775075200838723
15219456 202 18411704253098289967
15375358 24 18408322168442765823
17349148 13 14634874136681353584
17980427 23 17604151535714005804
19784866 170 18409169917503563544
20279233 1 18337114471171018063
204376 136 18201156650214136182
20510252 161 18265617585398718569
20645477 56 18115312155416542517
20645477 70 17916866794523514423
21452121 103 18411133611427952426
22854114 59 18342739628456215904
23227448 37 18053944241189105284
23402539 116 18113614594871978838
23557571 272 18188788196236029782
23559900 14 18188219676000455470
296302 2 18342458136304826261
34934 24 18335133172908704663
449060 50 18272374174149615081
495365 180 17986093137719738627
5104073 3 18261960648051874665
633830 44 17274281477481812034
7364860 26 18194401091886066998
7808743 9 18051128392174413832
81228 2 17824280210525593149
9709674 26 18335990753155365975

> <PUBCHEM_SHAPE_MULTIPOLES>
348.5
9.55
2.35
0.97
2.99
0.54
0.06
-5.58
-1.71
1.16
0.23
0.23
0.08
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.542

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$