3520847
  -OEChem-05042406333D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.4706   -0.6534    2.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.6269    1.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    0.6372   -0.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -1.7046   -0.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    0.4837    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.2585    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.2325    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    0.4071   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -0.4789   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.3946    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    1.6873    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.2372   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.4675    0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    0.8152   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    1.9289    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.9667   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -0.0562   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.5851   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -2.9177   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.0739    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    2.4444    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -0.9602   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -0.9642    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.3140   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -1.7849   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    2.8664    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.1562   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -0.2343   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.9054   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326   -3.1143   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -3.7603   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.9018   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3520847

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.37
2 -0.55
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
4 -0.87
5 0.09
6 0.36
7 0.12
8 0.18
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0035B94F00000001

> <PUBCHEM_MMFF94_ENERGY>
71.1449

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260259750745288034
11132069 177 13262402146319624461
11370993 70 18131351877880952206
11471102 20 17022623048788152532
11543360 7 18271813475133713772
11796584 16 17988647350956179782
12236239 1 18187362100006881349
12363563 72 15339125623780984432
12500047 106 18130783430216215887
12714826 92 17774728683126261263
13544653 18 15123514696467375504
14251764 30 17976547431535448827
14386348 63 16415478268132004942
15309172 13 16370731413235712817
15342168 16 16515983534936576157
15375358 24 16415471645345142830
16752209 62 18269253752161458591
16945 1 18202563982079256313
17349148 13 17458610251466926144
1813 80 13110695981426447016
18186145 218 17022620879760953406
19862831 5 18113332028899527156
200 152 17676204671876709401
20279233 1 16630526232686535540
204376 136 16588033411044860448
20645476 183 18408599245721294079
20645477 70 16153697696785748522
21639500 275 16950274135455160028
22079108 93 17386017190765887385
22854114 59 15864077554684087725
23175994 123 16056881338357406041
23402539 116 17821727243531438012
23402655 69 18113901554912180404
23493267 7 17846501396014389274
23526113 38 16558741321648207395
23557571 272 17916291904444835625
23559900 14 17775568616026575094
25 1 16805601473625184418
26918003 58 16487254353076070342
2871803 45 15267348375428302564
298252 57 18338520738063538737
474 4 17603310362222010668
4921388 177 18130795576594861847
633830 44 17530688688775451862
77492 1 18187355507105345105
8272917 22 17314505916704894201
9709674 26 17846782901061334798

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.76
1.78
1.58
3.67
1.13
-0.64
-1.09
2.68
-2.79
0.42
1.01
0.17
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.613

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$