. Author manuscript; available in PMC: 2011 Nov 1.

Published in final edited form as: Eur J Med Chem. 2010 Sep 15;45(11):5406–5419. doi: 10.1016/j.ejmech.2010.09.001

Table 2.

Clusters of highly correlated atom pairs (r≥0.9)

Cluster	Atom pairs
1	C3_1_NA, N2_1_NA, C3_2_NA, C4_2_NA, CO_2_NA, C3_3_NA, NA_3_O1, CA_5_NA, C3_6_O2, CA_6_NA, C3_7_O2, CA_7_NA, *CA_8_NA*
2	C3_1_S2, C4_1_S2, CO_2_S2, N2_2_S2, CA_3_S2, N2_3_S2, O1_3_S2, CA_4_S2, CA_5_S2, CA_6_S2, *CA_7_S2*
3	C4_1_C4, C4_2_N2, C4_4_CA, C4_4_N2, C4_5_CA, C4_5_N2, C4_6_CA, C4_7_CA
4	C4_1_CO, *C4_2_O1*
5	C4_1_O2, CA_1_O2, CA_2_O2, CA_3_O2, *CA_4_O2*
6	C4_2_C4, *C4_3_C4*
7	CO_2_N2, *N2_3_O1*
8	C4_3_CO, *C4_4_O1*
9	C3_4_C4, C3_5_C4, *C3_8_N2*
10	CO_4_N2, *N2_5_O1*
11	CO_4_O2, CA_5_O2, O1_5_O2, CA_6_O2, O2_11_O2, CA_12_CO, O2_12_O2, CA_13_CO, CA_17_CA, CA_17_O2, C4_18_CA, *CA_18_O2*
12	C4_5_CO, *C4_6_O1*
13	CO_5_O2, *O1_6_O2*
14	BR_6_CO, *BR_7_O1*
15	C3_6_CO, *C3_7_O1*
16	CO_6_N2, *N2_8_N2*
17	CO_6_O2, *O1_7_O2*
18	O2_6_S2, *C4_7_S2*
19	BR_8_N3, BR_10_C4, *BR_11_N2*
20	CO_8_O2, *O1_9_O2*
21	F_8_N2, CO_9_F, F_9_NA, F_10_O1, F_15_O2, *C4_16_F*
22	NA_8_O2, *C4_9_NA*
23	O2_8_S2, C4_9_S2, *C4_17_C4*
24	C4_9_O2, *C4_10_C4*
25	CO_9_O2, *O1_10_O2*
26	N2_9_O2, *C4_10_N2*
27	O2_14_O2, *C4_16_O2*
28	C4_15_O2, *C4_16_C4*

Atom pairs with longer bond separations are indicated in bold italic.