56927662
  -OEChem-05072411443D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.9634   -2.9518    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    2.8202   -0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.1262    0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -0.3621    0.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.0510   -0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491   -0.5970    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.4775   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.9010    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    1.8487   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.8861    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    2.0025   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    0.2664   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.0716    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -2.0984    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -1.0258   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.2389   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.7784    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.4410   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.5937    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.6259   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -0.6084   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.1282    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.9988   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    1.0884   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689   -3.0976    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745   -1.1979   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -0.8347   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.7349    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -2.2420   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -3.7592    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    1.3851    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476   -2.5619   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.7524   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56927662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 0.08
11 -0.14
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.45
31 0.15
32 0.15
33 0.15
4 -0.6
5 -0.55
6 0.1
7 0.09
8 0.11
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0364A5AE00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0672

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17605822630649323949
10616163 171 18410294692250807118
10693767 8 17912625094309446023
10835480 77 18341885295243007376
11458722 379 18334575741798712099
12107183 9 17685486551469782498
12236239 1 17313382318589214312
12516196 113 18059855082318315304
13167823 11 18334010571600211386
13288520 33 18412545405352948269
13402501 40 18341896298490024046
13685833 64 18338520841217068011
14386348 63 18343585152971945470
14508225 48 18335690689940058965
14790565 3 17476082328456361193
15042514 8 18263369238970828427
15196674 1 18412263904912284950
15352361 1 18412263960530607926
15961568 22 17823416166728893932
17804303 29 18411702105899439557
17844677 252 18411425007763740676
1813 80 17531240711915529549
19141452 34 18200878482452187103
200 152 17703788119644720216
20374829 77 18408320003515647515
20403669 9 18342182175903041830
20871999 31 18335701611392616740
21033648 29 17346019109383249632
21065201 7 18335693919438583832
21236236 1 18341895156561193793
21267235 1 18409174328435074027
21279426 13 18267304231439405095
21403212 168 18200606792033170825
221490 88 18339364175256973344
2215653 11 18343012298828993751
2297311 6 18410863169731647293
23175994 123 17489870435911478737
23402539 116 18411412921720060157
23557571 272 18341898467886098612
23559900 14 18339353166760220377
239999 70 18272655645680892534
2871803 45 18408321086354016202
3004659 81 18261111872894974838
335352 9 18410292515403612157
4073 2 18333736827717601602
4214541 1 18410856529844342700
4325135 7 18334017233379343908
5104073 3 18272647905785595000
5283173 99 18337388236729152000
559249 180 18189893128439730282
59755656 215 18335134263957303855
67856867 119 18115311223514518012
9709674 26 18338236080136311874

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
12.85
2.65
0.7
11.98
0.04
0.01
4.5
1.01
-2.35
-0.04
0.14
0
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.317

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$