NMPC 502-8-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one (676953)
  -OEChem-12012303163D

 27 28  0     0  0  0  0  0  0999 V2000
    3.4442   -1.1036    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.9509    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.2159    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    1.9739   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    1.4226    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.0386   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.3529   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3638    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -1.0074   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.6864   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.0579    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.3974    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.9821   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -0.3595   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    2.8430    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    2.3528   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    1.0504    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    2.2456    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    0.5577   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.3150   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -2.1962    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.7728   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.1461    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    1.5723   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -1.0802    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.3068    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.1754   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.28
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.55
4 0.14
6 -0.14
7 0.06
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000A545900000001

> <PUBCHEM_MMFF94_ENERGY>
52.5298

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459793629418179
11132069 177 18338514145130645992
11769659 78 18410007762438231548
11806522 49 18336826493724318270
12032990 46 18410577322388733762
12251169 10 18340775844886289569
12932764 1 17458617891628338733
14144814 61 18410009905827450410
14325111 11 18410856572630524292
14911166 2 18337099082508892725
14965852 173 18411981342929092257
15196674 1 18410574019527202165
15375462 189 18113900407918431802
15442244 35 18410294683686850048
15536298 74 18342457084328294400
16945 1 18338235942729208181
17804303 29 18342741806004699800
18522853 276 18413106169099366209
200 152 18059563711810723375
20201158 50 18412543180496598455
20281475 54 18335984182039577598
20871998 184 18202563955919153767
21267235 1 18410302418733227915
21501502 16 18410300236884605804
21501925 9 18338789113310855656
221490 88 18190747620393207554
2334 1 18338237192612144589
23402539 116 18201147798507903719
23463225 33 18336547131813507980
23552423 10 18260831543967708957
23559900 14 18198338460647756366
2748010 2 18338512057713321069
3312278 4 18410011009475783403
5104073 3 18411418423309546224
5493415 88 18341046406129483521
6333449 129 18341610378337693237
7364860 26 18197779002038893432
75552 356 18412545375335558925
8809292 202 18261115200877626387

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.57
1.97
0.63
3.91
0.22
0
-1.98
-0.07
-1.17
0.04
-0.09
0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.695

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
