948125
  -OEChem-04252400553D

 32 35  0     0  0  0  0  0  0999 V2000
   -0.1556    1.7532   -0.0763 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -2.8074    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -1.0290    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.2351   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    0.6960   -0.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    2.0264   -0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -0.7759    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.0524    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.9260   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.4421    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.6200   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.5654    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.6062    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    0.7260   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -0.5714   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    1.7684    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113   -1.6018    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    0.6336    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670    1.7986    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.3453   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.2888    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -2.8875   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -1.9841   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -2.7779   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.4705   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393    2.6974    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816    0.6653    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    2.7360    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -1.6558    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8170    0.0176   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    2.2542    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    2.2004   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
948125

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.01
11 -0.14
12 0.05
13 -0.09
14 0.17
15 -0.15
16 -0.15
17 0.72
18 -0.15
19 -0.15
2 -0.57
20 0.56
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.49
30 0.4
31 0.36
32 0.36
4 -0.58
5 -0.46
6 -0.71
7 -0.18
8 0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000E779D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.0576

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409165528316031885
10411042 1 17473263657041410218
10608611 8 18411135848741949128
10616163 171 18339644558969320238
10967382 1 18410856529917948834
11132069 177 18335419110040022192
11471102 20 18341894078429255604
11578080 2 16807841050131218710
11595378 159 16588575414285010820
12236239 1 17704070668732669341
12403259 415 18128257977231464960
12403814 3 17530678814640312013
12500047 106 18412542145583488387
12788726 201 17631737045383297441
12969540 114 18188472598377110165
13140716 1 18410284848448917954
13214271 11 18340485672363369254
13544592 145 18340779134752130270
13675066 3 18114189648206556225
138480 1 17690280408850252643
14790565 3 18196095435125696625
15196674 1 18410856589878776870
15219456 202 18412266155290629142
15375358 24 18411982468142055991
15536298 74 18342741819095200150
16945 1 18340211765461801850
17980427 23 17750796739085377172
18186145 218 18187639224176245214
19784866 170 18334579048622479225
200 152 17846778524505184863
20645477 56 18334295357780357973
20645477 70 18059859428651314758
21267235 1 18410583910831837450
21279426 13 18339925896306188893
21304253 335 18334864883170733709
21421861 104 17823124632589784834
22182313 1 18268732613061114167
23227448 37 18411417345056385615
23402539 116 18341606036004412020
23402655 69 18272647922559314117
23557571 272 18269846457020760406
23559900 14 18413670202096760942
2748010 2 18338806705433934310
293599 30 18336547127724548301
335352 9 18410856521639400438
34934 24 18410570682348234143
350125 39 18192150399999559028
3545911 37 18411140238008758020
3680242 22 18263360304974252818
4214541 1 18410856589715155656
474 4 18040722488841366900
495365 180 17632281402855583248
5104073 3 18408886243403449443
543358 83 18341335483361662962
59755656 215 18339929221317679846
633830 44 18409443726370008486
69090 78 18411697677719559711
7364860 26 18269557152688129054
77779 3 18411139177473426872
8272917 22 18201160944928289918
9709674 26 18341337746794104030

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
10.14
2.44
0.63
2.5
0.66
-0.01
-4.34
-0.27
0.48
0.05
-0.12
0.02
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.626

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$