448
  -OEChem-06042102283D

 22 22  0     0  0  0  0  0  0999 V2000
    4.2081   -1.8583    0.3825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.1227   -1.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.5513    1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520   -0.4097    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.7961   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.1837   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1047   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    0.6351   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.8550   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.5001   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.5771    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    1.7780    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    0.7394    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -0.1538    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.1218   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    1.6364   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    1.5702    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -1.8842   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    2.3414   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    2.8036    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    0.9711    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742   -1.0617    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  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 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
15
23
10
17
24
18
11
9
3
19
21
12
7
16
5
14
13
20
4
6
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.66
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.5
3 -0.65
4 -0.57
5 -0.73
6 0.09
7 0.54
8 0.36
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 14 anion
6 6 9 10 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
000001C000000001

> <PUBCHEM_MMFF94_ENERGY>
29.5739

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13326031932370812915
10980938 120 18343580772136939156
11471102 22 18409452496302778096
12032990 46 18335701581681150222
12251169 10 18343018912719965783
12500047 106 17386276581094290189
12507560 40 18335696130977644845
13296908 3 18259698982508542076
13675066 3 18339911650363988896
14144814 61 17988640808971478900
14252887 29 18201434711024493650
15309172 13 18131912650396606983
15375462 189 18336535024575461938
15653759 3 18113616772525879925
15775835 57 17988362684106273233
16945 1 18059850637074708196
17834074 16 17894914022704404858
17844478 74 18186795868339893036
19026448 4 17894905217926417957
19107657 162 17458351878776409355
19107657 47 18342172258992067929
200 152 18272922830984631997
20279233 1 17967814968146600041
20281407 28 16805603646530489496
20361792 2 14129337442252341799
20645477 70 18338784642023378854
20871998 22 18057044601991625518
23048698 100 18131072653408900073
23402539 116 13973669608067444493
23557571 272 16443338780684188268
23559900 14 17748827418769381357
2748010 2 17554607292985278988
42 15 18408323267843610799

> <PUBCHEM_SHAPE_MULTIPOLES>
267.39
8.2
1.59
0.96
5.03
0.15
-0.01
-2.37
-2.28
-1.82
-0.08
0.55
-0.19
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.887

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
