NMPC 1312--Nicotine-n-oxide (211457)
  -OEChem-12162306243D

 27 28  0     1  0  0  0  0  0999 V2000
    2.7558   -1.9338    0.7453 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8683   -0.6557   -0.5090 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2472   -0.8371    0.3442 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.6370   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8214    1.1771    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.1525    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.5472    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    0.5005   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.0181   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.6915    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    1.5634   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153    1.4278   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.2251   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.3355   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    2.1428    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    1.3221    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5583    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.6177    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -1.5271    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.0660   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.1175   -2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.2810   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -1.9901   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.5684    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    2.5040   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    2.2531   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    0.0417    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
211457

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
8
1
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.75
10 -0.06
11 -0.15
12 -0.15
13 -0.06
2 -0.81
24 0.15
25 0.15
26 0.15
27 0.15
3 0.57
4 0.41
7 0.27
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 anion
1 2 cation
5 2 4 5 6 7 rings
6 3 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00033A0100000003

> <PUBCHEM_MMFF94_ENERGY>
30.0851

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17531539783721229260
11578080 2 17984667174149890785
12202030 40 16732990803383951314
12932764 1 18272651263864814448
13538477 17 17988361567672972965
13581323 91 17418375796353703231
14144814 61 18131357409767050361
15076042 46 18059023769707125097
15279307 12 18341617082776725086
15375462 189 18271530895975705985
15669948 3 17632296825872126965
15775835 57 18130517404295138097
16945 1 18261108629640856436
17844478 74 17240769496891106021
19422 9 18272380788235798535
20201158 50 17603870021918980744
20279233 1 16877941667620600289
20645477 70 18187356615122855671
20871998 22 18193562156045289706
21930827 45 16200160901801298917
22445834 79 18412548703776918947
22802520 49 16661469715169900998
23236772 104 18200036273313398529
25610 171 16056881321003288163
2748010 2 18116701925176272172
276578 36 16844192081218513795
369184 2 18334579048975998065
63268167 104 18335134310626755596
77492 1 18272934946528250013
8030462 33 18341612663102175669
81228 2 16199578225416632319
88987 49 16917066672230015773

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.24
1.57
1.25
0.29
0.13
0.23
0.61
-0.84
0.66
0
-0.74
0.26
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.391

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
