35685
  -OEChem-04182408253D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.4928   -2.6776    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    1.1462    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338   -0.9023    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.7710   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.5207   -0.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    1.4412    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.4437   -0.3019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -0.7773    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -0.5412   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.8209   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    0.4544   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -1.4571    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.2077    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6498    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -2.0624   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -0.0768   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    2.8962    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.2947    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -1.6097    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.1341    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    1.4888   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.9966   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -2.7625    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -2.4120   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.6701   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.4173   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.9264   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    3.2902    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.2378    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.2727   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0209    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.7780    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -2.6784    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -1.3740   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.3578    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.6554    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
6
7
8
2
10
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.29
11 0.27
12 0.71
13 0.37
14 0.69
15 0.26
16 0.37
17 0.3
18 0.28
19 0.3
2 -0.57
3 -0.68
36 0.4
4 0.05
5 -0.82
6 -0.42
7 -0.57
8 -0.42
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00008B6500000004

> <PUBCHEM_MMFF94_ENERGY>
47.8132

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334008428026480235
10319926 262 18270100380541552928
10608611 8 18342741788635095548
10646746 165 18342738494753804144
10967382 1 18338525127551822053
11132069 177 18343024393362128841
11680986 33 18267871579349763822
12236239 1 17821449084549080660
12251169 10 18335412453151904424
12382932 28 18412267246085611507
12553582 1 18265906919912204351
12839892 36 18340192055662325594
13140716 1 18194966468237086745
13380535 76 18412543193429077063
13862211 1 18338232803836504795
14081887 123 18272082799157320841
14178342 30 18337954484937700040
14420673 8 18048590422816186162
15042514 8 18336830883271137379
15196674 1 18410859871112367879
15219456 202 17917717898264610004
15256400 18 18338513015665094986
15536298 74 18271248213955286654
16945 1 18410300224057414549
17349148 13 18335403669400504263
17804303 29 18412263952083228120
1813 80 16950840277281789586
18186145 218 17916876703065793652
19049666 15 17988086569549402348
20510252 161 18272094910981134153
20645477 70 14634588264106635320
2334 1 17834682977677218173
23402539 116 18270952557640052087
23463225 33 18260827116146388732
23557571 272 18129401396035374087
23559900 14 18271818904083081148
23598291 2 17531252729756094196
2748010 2 18193567661839565357
2838139 119 14691189933135565347
43471831 8 18334859398481879915
474 4 16880489356965502580
495365 180 17417524705629163702
5104073 3 18410578409031213369
58807428 26 18337398149597866395
7097593 13 17970050172386320418
7364860 26 18127975200595041206
77492 1 17603589651049694724
81228 2 18338532909768954689
90316 7 18040988527621668092
9709674 26 18342183271088099342

> <PUBCHEM_SHAPE_MULTIPOLES>
348.5
7.77
2.43
1.02
2.35
0.1
-0.03
0
1.91
-1.93
0.01
1.47
-0.03
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.868

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$