61614560
  -OEChem-04262414063D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.9797    2.0029   -0.9119 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.7081    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -0.8636    0.1220 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3952    1.3098    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    1.3691    0.1476 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9065    0.2241    0.1340 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.7180    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.0438   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.2263    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.3892    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.9881    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.1511   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.5488    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -1.2530   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.2265   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.1103   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.3821    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -2.8608   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -3.1479   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.1386    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -0.9336    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.6944   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -2.3078   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    2.1659   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.9507   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.9147   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
61614560

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.14
15 0.07
16 0.14
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
3 -0.52
4 -0.52
5 0.91
6 0.84
7 0.03
8 -0.14
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03AC29E000000001

> <PUBCHEM_MMFF94_ENERGY>
53.6415

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342736355881046944
11132069 177 18333730199902679132
11206711 2 18341885316864796543
12162725 195 18260552263771910830
12173636 292 18342459201578288517
14004511 7 18333450932865978706
14123255 52 18197501718855298817
14144814 61 18260263062317976058
14614273 12 18335136467201375031
14897335 6 18338795611401383927
15042514 8 18194686092841504299
15442244 35 18335136475859946026
15775835 57 18336548230945483633
16945 1 18341335612353470299
1741750 31 18271811181172622505
17802600 8 18337104669728588069
18186145 218 18271533000657458164
18522853 276 18336826501897573436
20300324 65 18201152243546042087
20510252 161 18272371992327373547
20645477 56 18413395336325593744
20645477 70 16916801669170388718
20671657 1 17980772532286435151
21501502 16 18340763720331035731
21524375 3 18408606937659678379
23402539 116 18342167925565511815
23557571 272 17988654033550368548
23559900 14 18131350774965835154
2748010 2 18268158560959903183
305870 269 18187926110363791122
3268164 11 18201431519335765871
4214541 1 18412543215304560778
474 4 17314793116984027196
5104073 3 18410290307473879002
559249 180 18337947879937804066
6333449 129 18342455937244653953
69090 78 18272649094943350862
9709674 26 18343308080458552518

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.68
2.07
0.9
5.76
0.06
-0.12
1.61
0.19
-1.73
-0.1
-0.01
0.35
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.872

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$