56951846
  -OEChem-04232418313D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.7186   -1.2296    0.2682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.3728   -0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -2.2151   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.5367   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -1.0991    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.7883    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -0.1675   -0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.0688   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.7840   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.5236    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.0772   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    1.3278   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    1.6393    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.5157    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -1.8274   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.7854    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -1.5607    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -0.2575    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -0.9247   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.4589    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277   -0.3591   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.0245    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    0.6156    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    2.9493   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    0.6767   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534   -2.8516   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    1.7925    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -2.3702    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -0.0530    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.6766   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.7978    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -0.6760   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    1.7850    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    1.0568    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    3.7264   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    2.2211   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    3.4257   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951846

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 0.09
11 0.47
12 0.09
13 0.47
14 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.42
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.75
8 0.21
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0365042600000001

> <PUBCHEM_MMFF94_ENERGY>
65.4988

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17968376758237805948
10906281 52 18336565853433604446
11089746 13 17775563160954015432
11545043 162 17095532820335569729
11578080 2 17201617069094906088
11646440 116 18335713728022938561
12011746 2 18411425003431544974
12107183 9 17410224906235647635
12166972 35 18340205297578950177
12236239 1 17704068503858188231
12507557 5 18408046225959023451
12633257 1 18335135414359465291
12760667 363 18261670351460750986
12788726 201 18041274370970268728
128620 24 10592050154451157635
13140716 1 18338236076089446274
13402501 40 18334290921084591573
13583140 156 17344623983466790971
13782708 43 16878523331469302075
14739800 52 17202192109439963808
14790565 3 17543074932366570388
15196674 1 18340206387935991375
15238133 3 18187657885408194007
15527383 91 18409730659822897156
15885798 251 18260829284899411244
1601671 61 18411422838678363532
17349148 13 18060706108523523251
173720 79 12247392346672453588
17492 89 18121500421416672171
17980427 23 17775573031063531921
1813 80 17458346338316297732
19141452 34 18412823611738467815
19489759 90 17060339613230211547
200 152 17989203755141557787
20028762 73 18059851753255158855
20511986 3 17988628688842775467
20739085 24 18334861662008733956
21033648 144 18338504365321360389
21033648 29 17604132792809256021
21033650 10 16414104956665770593
21279426 13 18118115866542451814
21285901 2 18337113354273683086
21298829 104 18200315395460999041
21421861 104 18041832910124087706
21641784 216 17823154340836594540
23184049 59 18411704296026760087
23402539 116 18342171151069769199
23559900 14 18272086127841520634
2748010 2 18269826524884401420
335352 9 18412826898105692358
345986 75 18118107100619670312
34797466 226 15985107456620598288
34934 24 18408881871533221938
350125 39 18411981365195674144
351380 180 18412826884893528233
4017518 198 17132120130792141542
4340502 62 14620794894756586596
474 4 18410576214877865819
5104073 3 18339645645743532051
57724786 102 17677061243117221701
6328613 192 18338242673439145148
67856867 119 18059287772904763697
7226269 152 17749109967524806705
9971528 1 18335700571952775309
9981440 41 17257926521413760145

> <PUBCHEM_SHAPE_MULTIPOLES>
463.43
12.28
2.59
1.04
5.93
1.14
-0.07
-1.53
-1.92
-1.32
0.58
0.76
0.18
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.048

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$