55310
  -OEChem-04162416303D

 39 39  0     1  0  0  0  0  0999 V2000
    0.3784    2.8492    0.2138 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.5305   -0.0680 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -0.7192   -0.1523 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    1.4242   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.2616   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -1.0718    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.4319   -2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.0620    2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.7133    1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    3.6797   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.5402    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -1.0032   -1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.9671    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -2.1652   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -0.2546    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    2.7804    1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -1.4543    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    0.2682   -1.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    0.5781   -0.9944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2530    0.3224   -0.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9955   -1.6430   -0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6731   -0.7144   -1.4275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9197   -0.6084    1.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2517   -1.9004    0.6108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3973    1.0889   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.2404    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.6108   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431   -0.4685   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.8482    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -2.4740    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -1.5407   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.5784    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -2.8843    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    4.5740   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    4.3970    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -1.2803   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.0826    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.2054   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.1066    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55310

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
2
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.77
14 -0.77
15 -0.77
16 -0.7
17 -0.7
18 -0.7
19 0.28
2 1.51
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
3 1.51
31 0.4
32 0.4
33 0.4
34 0.5
35 0.5
36 0.5
37 0.5
38 0.5
39 0.5
4 -0.55
5 -0.55
6 -0.55
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
4 1 10 11 16 anion
4 2 12 13 17 anion
4 3 14 15 18 anion
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0000D80E00000001

> <PUBCHEM_MMFF94_ENERGY>
-22.9884

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.557

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18334862718364609314
10863032 1 18189342423084654870
11680986 33 18121503719718732392
12403814 3 17845356791741360950
13132413 78 18337111155609246373
13134695 92 18411419535584808061
14181834 199 18058735843547254061
14713325 29 17626955171178626254
14787075 74 18334010618575774422
16945 1 18343585161208575735
17980427 23 17845390932278063817
18785283 64 18046073927845271705
19010151 120 18341616988160616443
20473742 2 18263633129638831045
20510252 161 18262800658051005036
20600515 1 18114482088176829750
21524375 3 17552085412759358957
23402539 116 18341611464859275030
23419403 2 18042390503630544951
23557571 272 18126571115281416101
23558518 356 17903082136037106134
23559900 14 18187093840945630326
2748010 2 17687765138572421230
3250762 1 17757000264845293963
3286 77 18189057650026741735
34934 24 18267300924805002349
5845 1 13358659535591432268
7495541 125 18115879653782612867
81228 2 17979381679820186285
9925002 15 17344328202096520229
9981440 41 17189797482231737801

> <PUBCHEM_SHAPE_MULTIPOLES>
417.42
6.27
3.41
1.61
1.95
3.76
0.11
-2.82
0.46
-1.14
-0.53
0.06
-0.42
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.103

> <PUBCHEM_SHAPE_VOLUME>
253.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$