6999659
  -OEChem-09042100433D

 32 33  0     1  0  0  0  0  0999 V2000
    2.5732    1.0633   -1.7515 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8586    2.6144   -0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    1.4333   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.2448   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.8055    0.1902 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7713    0.3315    0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3293   -0.0898    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -2.1134    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541   -2.5250   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.4503   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.9243    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.4470   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.8632    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -1.8198   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.4819   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.8588   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    1.7484    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594   -0.5531    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825   -0.9265   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.9907    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -2.8307    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -3.4409    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.7569   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    1.3083    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.7430    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.1695    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.9180    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -2.8671   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.4502   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    2.1699    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    0.8599    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    2.4953    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6999659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.9
10 -0.14
12 0.91
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.28
18 0.45
19 0.45
2 -0.9
27 0.15
28 0.15
29 0.45
3 -0.36
4 -0.53
5 -0.91
6 0.54
7 -0.14
8 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
006ACE6B00000003

> <PUBCHEM_MMFF94_ENERGY>
58.9135

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17548419198399394256
10967382 1 18123184593867009955
12326174 3 17168411727931602728
12491281 212 18262529194152626401
12696612 119 18336543807160986015
12932764 1 17917711352829539123
13132413 78 18268705018196228990
13140716 1 18340482253885912947
13380535 21 18339936930562507619
14178342 30 18340188744157430003
15490181 8 18335419122719423258
15775835 57 18413394215333906665
16945 1 18195242445497487147
18186145 218 18273500065556538101
20510252 161 17908430503944104953
20511035 2 18271514338729495698
20559304 39 18337100258860238266
20671657 1 18339648845219847193
21029758 27 17759535373565807894
21501502 16 18410856542866355623
21524375 3 17969783179944320804
22094290 62 18337952277355937497
22802520 49 17836954534688637814
2334 1 18411695500287211095
23419403 2 16184896119785304978
23463225 33 18337105670603635019
23552423 10 18408036308141272919
23557571 272 17274814809224728675
2748010 2 18267292158323284991
350125 39 18411700984965690427
53812653 8 18193277622429021334
7364860 26 18412257367987943122
7832392 63 18268989787133319755
8030462 33 18340763844641994095
81228 2 17185606152501591834

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
5.2
2.69
1.1
3.82
0.34
0.1
-1.24
0.26
-0.65
-0.03
-0.58
-0.45
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.928

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$