464
  -OEChem-06042102283D

 22 22  0     0  0  0  0  0  0999 V2000
    0.5655   -1.5535    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0093   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.0153   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.6542    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -0.1546    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -0.4165    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.5469    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.1913   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1330    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -0.9403   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.3840    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.3473   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.1664   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.2084    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    1.5262    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.5445    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -2.2007   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.9619    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7472   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    2.3849    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.5423   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2373   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
464

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.66
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.5
3 -0.57
4 -0.73
5 0.09
6 0.54
7 0.36
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 13 anion
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000001D000000001

> <PUBCHEM_MMFF94_ENERGY>
28.7663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18113621149034101803
12186901 62 18341895177961969629
12251169 10 8718825388148292010
12932764 1 18341604911050002137
13380535 21 18338239263113494131
13705890 14 17203608203101150584
14993402 34 17676202502443244052
15775835 57 18261109642952373393
16945 1 18337378422949913771
18186145 218 18410567409599082968
1986462 14 18343864424561653741
200 152 15554448487537888932
20201158 50 17275392001421579038
20279233 1 17561083613819841718
20281407 28 14692568814530764513
20300324 65 18341612646054110293
20361792 2 13470683741648743131
20645476 183 17894909663318055843
20645477 70 16774082851818017556
20671657 53 16487267555900678648
21119208 17 18410009935728691181
21501925 9 9151162165115378225
22485316 2 14405182863330283773
23402539 116 18410288108450661676
23559900 14 18343300380130167296
2748010 2 17905313384484995139
449060 50 12179844996233424266
528716 315 18410290333143364035
57096353 35 18335125514887271959
57812782 119 17775284975822072020
8030462 33 18335972108701872939
93112 12 18273213127207106772

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
7.38
1.28
0.97
4.2
0.04
0.11
-0.62
2.11
-0.95
-0.14
0.52
0.11
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.849

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
