NMPC 1003-Emetine (10219)
  -OEChem-12162302173D

 75 79  0     1  0  0  0  0  0999 V2000
    3.8868   -3.4617    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   -2.8525   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.9109   -2.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716   -1.7050   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    2.4946   -0.3848 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6933    0.5049    2.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.9220    0.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3600    3.2534   -0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4263    1.2481    0.3652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9792    0.8238    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    3.5868    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.4640   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.8831   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    4.4180    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    0.1392    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.1986    0.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0012    1.8533   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805    0.4447   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.2856    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    5.6877   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.1843    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034   -0.5773    3.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -0.5715   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.7316    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.6758    2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.1874    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.8829   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -0.3754   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148   -1.1921    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.8466   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -1.2483   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -3.8226    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844   -3.5488   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -2.1237   -3.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188   -0.7382   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0965    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.1311   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.4539    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.0747    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    0.5529   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223    4.4820   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    3.8101    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.2943   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    2.2447    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.8587   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    2.9697    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    4.1999   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    4.5895    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.6375    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.9267   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0795   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.3677    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    6.1242   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    5.5182   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    6.4426   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -1.4517    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.3753    4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -1.5239    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.3332   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    0.1932    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.5728    3.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.0877   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.5137    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -4.8676    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -3.7233    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -3.2020    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869   -4.2905   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -4.0679   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.8557   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9669   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251   -2.0223   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.3087   -3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0482   -1.2555   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106    0.0068   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2443   -0.2472    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 28  2  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
11 0.27
13 0.27
15 -0.14
16 0.41
17 0.14
18 -0.14
19 -0.14
2 -0.36
21 -0.15
22 0.27
23 -0.15
24 -0.14
25 0.14
26 0.08
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 0.28
33 0.28
34 0.28
35 0.28
4 -0.36
5 -0.81
52 0.36
56 0.15
59 0.15
6 -0.9
62 0.15
63 0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
6 15 18 21 23 26 27 rings
6 19 24 28 29 30 31 rings
6 5 7 8 9 10 11 rings
6 5 9 13 15 17 18 rings
6 6 16 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000027EB00000001

> <PUBCHEM_MMFF94_ENERGY>
131.4143

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.045

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14979688679912662675
10622 236 18271803497486809147
11135609 149 18266715000802853453
11135926 11 18119548749912599956
117089 54 18056211167968032166
11991303 11 17755585936468367389
12107183 9 18197794219356080177
12166972 35 18059291071655749361
12342043 65 17388845229430424721
12633046 712 17898315985270207369
13533116 47 18271246113679147976
1361 2 18338794644864781370
13690498 29 18193576471276516540
13911987 19 17899719017968815412
14340393 91 18337106757489174605
15183329 4 18260829311075254313
15320294 125 17203611514990435239
15361156 5 18119551872226879500
15721738 15 17604419700466455154
16628084 112 17753893809958863329
18393751 57 10735875063046947281
19301676 85 17256528517695139791
19304144 158 16374687649736805228
19315092 285 17917990594550065160
20775438 99 18052515944992735102
20775530 9 18265623095888829768
208703 8 18341895143639778430
21033650 10 15719396113724895521
21133410 171 17611702844335694722
21458453 9 12607114197043556525
21703447 108 18410285909665276944
23559900 14 17387129982685931821
23569914 152 17612559286816202455
24771750 20 17176325123217716109
25269216 80 14707792700370054979
314194 84 18340491161410746584
34797466 226 16950564445158669109
3729539 64 18260263045370599043
3882209 13 17318704904283257962
397830 11 11671775022861429453
4015057 19 18262801890659348097
44880168 125 17624708855785243298
46194498 28 17097222850673913133
504843 32 17040917040958324644
513202 73 18269282274274373884
5309563 4 18409736119095400706
59025328 239 18270948137570389981
613672 6 18333728044171826032
6201460 15 17630308964447353135
70251023 43 18410854339606298312

> <PUBCHEM_SHAPE_MULTIPOLES>
686.84
17.93
5.54
2.22
12.49
5.72
-0.19
-19
7.48
-8.09
0.83
3.61
-2.06
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1465.176

> <PUBCHEM_SHAPE_VOLUME>
381.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
