70215786
  -OEChem-05042416083D

 31 31  0     0  0  0  0  0  0999 V2000
    2.5114   -1.5827   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.0869   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.5842    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.2602    0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.0595    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -1.3218    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.1465   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562    0.0836   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.3349    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    1.0873    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.4685   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -0.9779    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.5523   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    0.5132   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.2642    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -1.5923   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.0985    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    2.1490   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.0195   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.1415   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.1818    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.3046    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    1.8308   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    1.3552    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.8256    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    1.4472   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    2.2067   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.8990    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.9912   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.8668   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    0.7607   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70215786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
12
8
10
3
11
9
16
6
2
7
15
17
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.3
13 0.63
14 0.72
2 -0.65
3 -0.57
31 0.5
4 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
042F686A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.5606

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852196053607481
11132069 177 18340196500926563944
11471102 20 18343018887345826772
11543360 7 17131537436361836549
12032990 46 18409735079713379955
13296908 3 18412543193740072959
13380535 76 18410012152285568546
14325111 11 18409164398734319305
14993402 34 17418370298769262229
15219456 202 18413388756403950218
15775835 57 18113616755182266019
16945 1 18343025505568605240
18186145 218 18260828151022536613
19422 9 18059577949448013179
200 152 17632579336009724274
20201158 50 18342179968542701714
20279233 1 18410298025071192586
20281407 28 10375878501613072633
20645477 70 18201719488240263751
21293036 1 18408040723557277963
23402539 116 18335975411510514132
23402655 69 18271805692130792453
23557571 272 18411147956207433479
23559900 14 18411980231218494698
25 1 18335416829343725323
2748010 2 17905608053036892537
4990 188 18343304747072722694
5104073 3 18410009918559313849
69090 78 18342736355596450639
7364860 26 18191015704021157314
9709674 26 18411986870489088590

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
7.63
1.63
0.76
0.54
0.01
-0.01
0.93
1.33
0.27
-0.06
-0.08
-0.06
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.289

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$