68543778
  -OEChem-04242415033D

 28 30  0     0  0  0  0  0  0999 V2000
    0.3315    1.1532   -1.6798 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.7173   -0.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.6844   -0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.6194   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.6808   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.5169   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    0.7745   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.9404    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    0.0276    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.6931   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.6476   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    1.3256    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.7616    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    1.8114   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -0.3291    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2771    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.5643    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.9551    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -2.6116   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    2.6617   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434    2.0922    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.7610    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    2.8260   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -0.7403    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.0708    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    0.5457    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    0.0804    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    2.3758    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68543778

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.2
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.55
4 0.12
5 0.1
6 0.09
7 0.1
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0415E52200000002

> <PUBCHEM_MMFF94_ENERGY>
67.319

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18201163148093310912
10608611 8 18338233739627269733
10980938 120 18342740714850755131
1100329 8 16030427449075040301
11086676 242 18040989661793240176
11132069 177 18410011065700657315
11680986 33 18192992621542721229
11796584 16 15140680319629762945
12251169 10 18260824925423014928
12382932 28 18408317774448882225
12400797 245 17821722845136663172
12507560 40 18339362968128426965
12644460 14 17241631548230241229
12696612 119 18186521011939135116
12892183 10 18040987449690040768
13140716 1 18047758388380568017
14026960 21 18409448115483686849
14178342 30 18042128661424305521
14223421 5 18337672997176333717
14289901 80 18059570261625332547
15219456 202 18339079281275025535
15309172 13 18339348751855054172
15375462 478 18040713701375131013
15536298 74 18341901749109029583
15775835 57 18201439232828094712
16945 1 18411133623695715078
17804303 29 18263086517735826350
18186145 218 17846502525738468172
18981168 100 14475566872128004745
19049666 15 17976815393905872301
20361792 2 15213017150270192029
20559304 39 18187661218461408933
21041028 32 17700978734819261170
21501925 9 17967818266829247749
21524375 3 18201150070102907054
21637258 2 15285626678266448440
21731228 192 18341043129306845994
21756936 100 17843111774272464408
22854114 111 18343585126969857833
22854114 59 18342175574664538065
23184049 59 18334007315577001588
23382010 3 12679173951165171796
23388829 49 18120651598386671303
23463225 33 18186519929470421277
23559900 14 18042981886668684703
2748010 2 18190738622484189151
276578 36 18060422421501472558
2838139 119 14619644883378189450
394222 165 17099773760695257989
49207404 50 18410303514234511051
5104073 3 18337684005873456753
5374978 207 18260837003388068161
6049 1 18193283996392597453
7097593 13 17969203604167423922
7364860 26 18200600193982364750
81228 2 17621012688587191206
84936 31 17488457477792103806
90316 7 17313657153409835965

> <PUBCHEM_SHAPE_MULTIPOLES>
342.85
7.12
2.14
1.22
3.86
0.55
-0.05
-1.02
4.05
-0.86
-0.53
-0.27
-0.12
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.307

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$