NMPC 1410-piliostigmin (10615140)
  -OEChem-12162310393D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.4459    0.3342    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -3.0819    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.9705   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    1.4587    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    3.2762   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -2.2824    0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    0.9504    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    0.0018    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -0.8020    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.5542    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.7541    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -1.3536    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    2.3714   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -1.2419    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    1.6725   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.6718   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    0.9169   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    0.4675    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.2963   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -3.8041   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -0.6091    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142   -0.7802   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -1.2329    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -2.0961    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -0.6813    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -2.2960    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -1.0998   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    3.7093   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.0311   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.9496    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.6447   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -4.8292   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -3.3576   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -3.8315   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.9569    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -1.2573   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -2.5905   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  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
 15 16  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  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 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10615140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
13
10
11
8
2
9
12
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.08
11 0.08
12 -0.15
13 0.47
14 0.14
15 0.15
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 -0.15
23 0.08
24 0.15
28 0.15
29 0.45
3 -0.16
30 0.15
31 0.15
35 0.15
36 0.15
37 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.09
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 1 7 8 13 15 16 rings
6 17 18 19 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00A1F96400000001

> <PUBCHEM_MMFF94_ENERGY>
83.9918

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18040726882546023218
11806522 49 18335419075501085132
11963148 33 18336821997190342154
12107183 9 18054241929846681089
12236239 1 17917714634527412201
12553582 1 18411417276347568494
12596602 18 17274825795751020379
13140716 1 18123748914078600792
13533116 47 18270963578752701003
13544653 18 18334861567344769175
13583140 156 14476667551807205357
13862211 1 18408319969883851034
13911987 19 17684101549040245501
14767858 380 18261972803436985300
14787075 74 18187372008596517194
14790565 3 18048886491838528092
14863182 85 18337396036616264476
15196674 1 18409446981549108073
15352361 1 18409446951653070627
15375462 189 18059575840788207321
17349148 13 18113902637148895952
17492 89 18340205198357040751
200 152 18342172311006513505
20028762 73 18128254682590849750
20645477 70 18188764071631821573
21033650 10 16081356411694969149
21197605 99 17976830005833694987
21267235 1 18411423895150679918
221490 88 18408322159657821332
22393880 68 17822276977870450311
23379529 103 17838906932148230254
23559900 14 18336816533495192553
23598288 3 17846221008224197273
314194 84 18342735269328329927
3737641 26 18200039413182775542
46194498 28 17459466826780541013
5104073 3 18341607088303451368
602551 16 15554159389120835637
6669772 16 18124325054393969076
9709674 26 18334582321619985939

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
10.66
3.62
0.92
7.35
0.76
-0.02
6.73
0.47
-3.23
-0.53
0.92
0.22
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.288

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
