6303
  -OEChem-04182422323D

 31 33  0     1  0  0  0  0  0999 V2000
    2.1965    0.2856    0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.5534   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    2.1904    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.1514    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8574   -0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.5132    0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.6256    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.6120   -0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.6022    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8158   -1.2813   -0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2635   -1.3834   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.0999    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0156    1.0378   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.2973    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.4504   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.7751   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5788   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.5827    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.3222    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.6772   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.2542    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.5115   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.2646    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    1.2962   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    0.7838   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0506   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.4191   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    2.4020    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -2.5340    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    2.5114   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    1.4445   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6303

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.41
18 0.47
2 -0.68
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 -0.9
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 8 cation
1 8 donor
3 4 5 15 cation
3 4 6 14 cation
3 6 7 18 cation
5 1 9 10 11 12 rings
5 4 5 14 15 16 rings
6 6 7 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000189F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6842

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410009897216540072
107287 299 18060421309215894678
11132069 177 18334293184268501720
11615757 297 17489873760294955616
13214271 11 18409726296204436439
13296908 3 18409169896055308755
15196674 1 18408604764126352875
15219456 202 18412827971145856986
15309172 13 17346597465194678023
15375358 24 18409727344297853783
15375462 6 18409451380043830286
15536298 74 18409452492192557052
16945 1 18187929405083293713
18175812 5 18410855447522977886
18186145 218 17676204641410914350
200 152 17417521415657853999
20201158 50 18270681956871798487
20279233 1 18412264995644281903
20510252 161 18411139091706404857
20528008 55 18411134710475349933
20645477 56 18188211992567622301
20645477 70 17917146079072185319
21501502 16 18127979598345614018
23227448 37 17838898492895916668
23402539 116 18260821588365483078
23557571 272 18261968417505352502
23559900 14 18338232644611238138
2748010 2 18408327700571802027
296302 2 18411702092882525961
34934 24 18335133185656404491
474 4 16661220281219229676
495365 180 17845351302625294873
5104073 3 18335139778077900377
58051976 378 18343582911098997070
633830 44 18124025737932875045
7364860 26 18193562387636088973
81228 2 18043547022581046393
9709674 26 18340491045409940399

> <PUBCHEM_SHAPE_MULTIPOLES>
327.92
7.98
2.17
0.83
0.01
0.1
0.02
-2.06
-0.08
0.44
0.33
0.22
0.15
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.026

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$