NMPC 539-9-oximino-2,7-diethoxy fluorene ( 2,7-diethoxy-9H-fluoren-9-one oxime) (547102)
  -OEChem-12012303403D

 38 40  0     0  0  0  0  0  0999 V2000
   -4.8399   -0.4186    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.2896   -0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    3.0612    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    2.5469    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.9848    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.8756   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.3037    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.4834   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    1.2628    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    0.5355    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.9107   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -2.0915    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -1.8481   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -0.5832    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0733   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -1.8828    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -1.4380   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999    0.7739   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.6207    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142    0.4896   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    0.1590    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    1.5513    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.9258   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -3.1001   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -2.9040   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -2.7419    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -2.2161   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081    1.5525    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    1.1287   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.1775    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -1.3221   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2795    1.3880   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8220   -0.2969   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4251    0.1296    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -0.5108    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.7386   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.8751    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    4.0178    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
7
1
19
6
8
13
12
16
14
18
5
3
4
11
9
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.34
38 0.4
4 -0.51
7 0.09
8 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0008591E00000002

> <PUBCHEM_MMFF94_ENERGY>
90.4473

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18267888153617619734
10967382 1 18411142419825887543
11089746 13 17561080319453370761
11401426 45 18413390942621671991
11471102 20 18411420605326907591
11646440 116 18272379680614278273
11796584 16 16805326595570775546
12011746 2 18341896277172858495
12236239 1 17748829635410459750
12788726 201 18335137531920975544
12838862 33 18338780265346039800
13140716 1 18267870664584663232
13862211 1 18411136944016878758
15048467 5 17748549246601474583
15099037 51 18410013239186198303
15196674 1 18338519766978994822
16087824 20 18265616490499062861
16945 1 18340219560495004803
17980427 23 17275118218874090985
200 152 17846498123850696327
20510252 161 18199470965718382976
20642791 13 18200319796942471737
21029758 11 18342740702388151881
21150785 3 16415473865922421223
21236236 1 18340487747349966417
21267235 1 18410867567720486786
21285901 2 18339930290342543733
21421861 104 17896596185522369282
21792934 111 18338785759321771064
221357 26 18338227186277608549
221490 88 18120383304501230419
22224240 67 17274814762539426598
2297311 6 18342470223075968556
23366157 5 17754736353609196100
23402539 116 18343297084904041590
23536379 177 16008746892230124546
23557571 272 18201169745801524124
23559900 14 18270956946442520409
23622692 118 17914607496203650767
26918003 58 17894917338561523626
3004659 81 18186807976564467126
3009799 131 18411132528732391741
335352 9 18410293631377541453
34934 24 18411133632312568734
350125 39 18410293636242766244
3545911 37 18411702079881826383
4072396 5 18409721847014326970
4340502 62 16515692113142824571
4463277 17 18409168826914212192
5104073 3 18267311008781572227
5486654 2 18410579487695887790
59755656 215 18338240362841718174
59755656 520 16805602590512484403
7364860 26 18197784516322967513

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
13.15
2.18
0.67
0.51
0.75
0
0.62
0.02
-0.15
0.02
0
-0.02
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.133

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
