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. Author manuscript; available in PMC: 2018 Nov 15.
Published in final edited form as: J Comput Chem. 2017 Sep 22;38(30):2641–2663. doi: 10.1002/jcc.25052

Table 1.

Number of molecules that could theoretically be built given different parameter combinations.

9 Layersa 7 Layers 5 Layers
#RBb #Molc 7 APd 5 APd 3 APd 7 AP 5 AP 3 AP 7 AP 5 AP 3 AP
5 105 105 105 98 105 105 98 105 105 98
6 89 89 89 83 89 89 83 86 86 80
7 99 99 99 95 99 99 95 87 87 83
8 71 71 71 69 69 69 67 53 53 51
9 58 58 58 52 54 54 48 46 46 39
10 70 68 68 41 65 65 36 47 47 17
11 47 44 44 31 39 39 26 21 21 8
12 37 35 35 27 32 32 21 12 12 4
13 37 33 33 27 21 21 13 7 7 0
14 25 24 24 16 20 20 10 7 4 0
15 25 22 21 12 13 12 1 2 1 0

sum 663 648 647 551 606 605 498 473 469 380
a

Number of molecules theoretically possible for a given number of layers of growth.

b

Number of rotatable bonds.

c

Number of molecules in the set.

d

Number of allowable attachment points per layer.