NMPC 1311-Nicotine (89594)
  -OEChem-12162306233D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.7023   -0.7962   -0.0339 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2968   -0.7091    1.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.3095   -0.5713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4955    1.5824    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857    1.0984    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.2382    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.1544   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.9503   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    0.7025   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.5357    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.5451   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.1627    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.3665   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.2456   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    2.1528    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896    0.9650    1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.8029    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.8662    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.0880   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -2.7460   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -2.3668   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.7036   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.2544   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.9778    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.9638   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -0.3134    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89594

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 0.16
11 -0.15
12 0.16
2 -0.62
23 0.15
24 0.15
25 0.15
26 0.15
3 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00015DFA00000003

> <PUBCHEM_MMFF94_ENERGY>
28.7208

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17775003526630995877
11031198 65 15195570112767051744
124424 183 16630243602600998766
12716758 59 17917438587693076950
12932764 1 18260546727622590676
13024252 1 16226046682879912029
13538477 17 18408885174204472783
13581323 91 18343582940815744751
14144814 61 18408043996021716112
15669948 3 18342177807847078535
15775835 57 18335709325059071392
16945 1 18272369771797619637
17844478 74 16200440186260247257
19422 9 18261119568669312802
20645464 45 17275099513985106371
20871998 184 18059580243045283455
21061003 4 15791740684565994036
21930827 45 17775288257134836167
22445834 79 18114461171538339858
23236772 104 18187931711079941641
23402539 116 17917418822849705989
23552423 10 18046347710651554349
2748010 2 17832141619578997365
276578 36 17986406502870703379
3248919 1 18131066030632652660
369184 2 17385724686165187853
63268167 104 17603863420775935508
77492 1 18260548934961214197
8030462 33 18186801408873701612

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.05
1.44
1.11
1.12
0.29
-0.05
-0.19
-0.59
-1.11
0.21
0.41
0.08
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.786

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
