NMPC 392-4-(phenylimino)-2,5-Cyclohexadien-1-one (603052)
  -OEChem-10152314563D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.2864    1.2730    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.4703   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -0.8286   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.6710   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    0.6533    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.5165   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.2770    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.2736   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.3358    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.8320   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.6450    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.5197    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.5228   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.9194    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.2538    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -2.6009   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -0.5843    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.5785   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    2.4202    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -1.3441   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.8286    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    0.8340   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    1.5396    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
603052

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.63
20 0.15
21 0.15
22 0.15
23 0.15
3 0.42
4 0.18
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
000933AC00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6542

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412545405374365533
10608611 8 18201998849982002344
11031198 65 17132115758029369492
11132069 177 18409728465178926949
11471102 22 14851877076239414262
11543360 7 15913032232222137101
12251169 10 16732983124151165730
12403814 3 17530679905852272421
12932764 1 17847061098967571943
13538477 17 17895193358840123402
13764800 53 18410583885330695603
14144814 61 18040152928711574974
15219456 202 17846782918520622278
15669948 3 18337667619851035263
15775835 57 18186521012060584064
16945 1 18410856607127347751
17846911 113 18411975849824260761
18186145 218 17489597765665047770
20279233 1 17703789227772727758
20645477 70 16486982760565952750
20767249 442 18410290293987569973
22802520 49 17702680851643578764
23048698 100 17022899073129468266
23402539 116 18272925047013702820
23402655 69 16486978388289420256
23557571 272 18059297681019697583
23559900 14 18343869892408560094
465052 167 10447346783953824869
474 4 16879923086833348340
6333449 129 18272086119457158175
7364860 26 18197496225497298374
77492 1 17676482891051899374
8030462 33 13038904443063209118

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
7.24
1.42
1.04
1.21
0.08
0
-2.44
0
0.97
0
-1.14
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.859

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
