NMPC 275-2'-norcocsuline (44559018)
  -OEChem-10132317263D

 73 80  0     1  0  0  0  0  0999 V2000
    1.4320   -0.1373    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.6665   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774   -2.8439   -0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    3.4792    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262    3.3479   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539   -3.6691    0.4748 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9430    3.2200    1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -2.3262    0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4862   -2.3921    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    2.2604    0.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8337   -3.6316    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -4.6819   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -4.9153   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.8894    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -1.3085    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    0.7546    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.2612    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    1.9299    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.2307    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    3.2679    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    2.8854   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.3045    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -3.6972   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -2.5359   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -1.5079   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -3.6676    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -0.0543    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -0.5032    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -1.6309   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    3.0861   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.1602    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -0.0844    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345    3.9070    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.4661   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    2.2901    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9317    1.0608   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    3.3707   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088    2.2498   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    4.0496    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    2.6156   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -3.2407   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -1.9875   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.1065    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -4.3778   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851   -5.6399   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -5.6127   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -5.3788    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -1.7477    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.0372    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    1.9273   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    1.8109    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -0.2519    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    4.0541    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    3.5428   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.9316    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.2779   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    3.8771   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -4.6605   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -3.3153   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -4.6777    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -3.0595    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.6022   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.2165    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -1.0001    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    4.4223    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.8470   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.0026   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    4.6606    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    2.1153   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -3.3013   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.5393   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -4.2307   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    3.1240   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  3 41  1  0  0  0  0
  4 35  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 73  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 27  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 30  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 25 29  2  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 63  1  0  0  0  0
 32 36  2  0  0  0  0
 32 64  1  0  0  0  0
 33 39  1  0  0  0  0
 33 65  1  0  0  0  0
 34 40  2  0  0  0  0
 34 66  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 36 67  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44559018

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.17
10 0.41
11 -0.14
12 0.27
13 0.14
14 -0.14
15 0.14
16 -0.14
17 0.08
18 0.14
19 -0.15
2 -0.17
20 0.27
21 0.14
22 0.08
23 -0.15
24 0.08
25 0.08
26 0.27
27 -0.14
28 -0.15
29 0.08
3 -0.36
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.17
40 -0.15
41 0.28
5 -0.53
52 0.15
55 0.36
58 0.15
6 -0.81
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.9
73 0.45
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 7 cation
1 7 donor
6 1 2 17 22 24 25 rings
6 14 16 17 25 28 29 rings
6 27 31 32 35 36 38 rings
6 30 33 34 37 39 40 rings
6 6 8 9 11 12 13 rings
6 7 10 14 16 18 20 rings
6 9 11 19 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A7EAAA00000001

> <PUBCHEM_MMFF94_ENERGY>
153.4646

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194114119082075706
10677394 353 17614265681961665266
10864689 126 18120655725607565220
1100329 8 18410013269161395973
11136131 41 18261947549182518832
11513181 2 18272091651338320886
12677640 9 18268993262584872931
13347071 3 18340770463154922678
13402501 40 18336265622218985821
13561361 72 18408315580205877968
1361 2 18337946784799926905
15001296 14 18334289885849910048
15274700 232 17834686989927006222
15276724 80 18270963574094613783
15320467 1 18122626046223327689
15400415 2 18338231540562920385
15419008 145 18265318673313131600
15483637 11 18337949120565628397
15721738 15 16386462929264472700
15890870 6 18263926527645150631
15968369 153 18130494263544213852
15968369 26 17107027960342170356
15975801 100 17170680965592052452
16112460 7 18199483089963128320
18608769 82 18410012140017948996
20028762 73 18127966404438183030
20764821 26 18408893940211845749
21133410 38 17840591397416577761
21133410 90 17273699960722641193
22311459 1 18267023843422359410
23559900 14 18266452101744463545
25223398 141 17605838006547652612
3388396 114 16973914992709905301
354706 109 18265872714851071377
373842 8 18265894838121630407
392239 28 18268432325958750985
4144715 1 18263089966553029794
437795 96 18410009970215004249
463206 1 18411419548865718737
469060 322 16588012541635128638
484989 97 18337680690079634046
50150288 127 16629137446659382369
653340 110 18123463040929148648
9961470 85 18412818109980417641

> <PUBCHEM_SHAPE_MULTIPOLES>
804.45
13.64
7.7
0.98
3.61
2.4
0.16
-0.82
0.18
-3.47
0.79
0.08
-0.29
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1811.327

> <PUBCHEM_SHAPE_VOLUME>
420.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
