==================================================================================== -------------------------------ring property (I)------------------------------------ Ring 1 1 1 3 C03 1 2 4 C04 1 3 8 C08 1 4 9 C09 1 5 30 N30 Ring 2 2 1 6 C06 2 2 7 C07 2 3 17 C17 2 4 19 C19 2 5 21 C21 2 6 24 C24 Ring 3 3 1 12 C12 3 2 16 C16 3 3 17 C17 3 4 19 C19 3 5 29 N29 Ring 4 4 1 13 C13 4 2 14 C14 4 3 18 C18 4 4 20 C20 4 5 22 C22 4 6 23 C23 Ring 5 5 1 15 C15 5 2 18 C18 5 3 20 C20 5 4 25 C25 5 5 27 N27 5 6 28 N28 ==================================================================================== -------------------------------ring property (II)------------------------------------ atom[ 3] (C03 ) belongs to one member of 5-membered ring (No 1) atom[ 4] (C04 ) belongs to one member of 5-membered ring (No 1) atom[ 8] (C08 ) belongs to one member of 5-membered ring (No 1) atom[ 9] (C09 ) belongs to one member of 5-membered ring (No 1) atom[30] (N30 ) belongs to one member of 5-membered ring (No 1) atom[ 6] (C06 ) belongs to one member of 6-membered ring (No 2) atom[ 7] (C07 ) belongs to one member of 6-membered ring (No 2) atom[17] (C17 ) belongs to one member of 6-membered ring (No 2) atom[19] (C19 ) belongs to one member of 6-membered ring (No 2) atom[21] (C21 ) belongs to one member of 6-membered ring (No 2) atom[24] (C24 ) belongs to one member of 6-membered ring (No 2) atom[12] (C12 ) belongs to one member of 5-membered ring (No 3) atom[16] (C16 ) belongs to one member of 5-membered ring (No 3) atom[17] (C17 ) belongs to one member of 5-membered ring (No 3) atom[19] (C19 ) belongs to one member of 5-membered ring (No 3) atom[29] (N29 ) belongs to one member of 5-membered ring (No 3) atom[13] (C13 ) belongs to one member of 6-membered ring (No 4) atom[14] (C14 ) belongs to one member of 6-membered ring (No 4) atom[18] (C18 ) belongs to one member of 6-membered ring (No 4) atom[20] (C20 ) belongs to one member of 6-membered ring (No 4) atom[22] (C22 ) belongs to one member of 6-membered ring (No 4) atom[23] (C23 ) belongs to one member of 6-membered ring (No 4) atom[15] (C15 ) belongs to one member of 6-membered ring (No 5) atom[18] (C18 ) belongs to one member of 6-membered ring (No 5) atom[20] (C20 ) belongs to one member of 6-membered ring (No 5) atom[25] (C25 ) belongs to one member of 6-membered ring (No 5) atom[27] (N27 ) belongs to one member of 6-membered ring (No 5) atom[28] (N28 ) belongs to one member of 6-membered ring (No 5) ==================================================================================== -------------------------------ring property (III)----------------------------------- atom[ 1] (C01 ) is not in any ring (nr[1]=1) atom[ 2] (C02 ) is not in any ring (nr[2]=1) atom[ 3] (C03 ) involves in 1 5-member of ring(s) atom[ 4] (C04 ) involves in 1 5-member of ring(s) atom[ 5] (C05 ) is not in any ring (nr[5]=1) atom[ 6] (C06 ) involves in 1 6-member of ring(s) atom[ 7] (C07 ) involves in 1 6-member of ring(s) atom[ 8] (C08 ) involves in 1 5-member of ring(s) atom[ 9] (C09 ) involves in 1 5-member of ring(s) atom[10] (C10 ) is not in any ring (nr[10]=1) atom[11] (C11 ) is not in any ring (nr[11]=1) atom[12] (C12 ) involves in 1 5-member of ring(s) atom[13] (C13 ) involves in 1 6-member of ring(s) atom[14] (C14 ) involves in 1 6-member of ring(s) atom[15] (C15 ) involves in 1 6-member of ring(s) atom[16] (C16 ) involves in 1 5-member of ring(s) atom[17] (C17 ) involves in 1 5-member of ring(s) atom[17] (C17 ) involves in 1 6-member of ring(s) atom[18] (C18 ) involves in 2 6-member of ring(s) atom[19] (C19 ) involves in 1 5-member of ring(s) atom[19] (C19 ) involves in 1 6-member of ring(s) atom[20] (C20 ) involves in 2 6-member of ring(s) atom[21] (C21 ) involves in 1 6-member of ring(s) atom[22] (C22 ) involves in 1 6-member of ring(s) atom[23] (C23 ) involves in 1 6-member of ring(s) atom[24] (C24 ) involves in 1 6-member of ring(s) atom[25] (C25 ) involves in 1 6-member of ring(s) atom[26] (F26 ) is not in any ring (nr[26]=1) atom[27] (N27 ) involves in 1 6-member of ring(s) atom[28] (N28 ) involves in 1 6-member of ring(s) atom[29] (N29 ) involves in 1 5-member of ring(s) atom[30] (N30 ) involves in 1 5-member of ring(s) atom[31] (O31 ) is not in any ring (nr[31]=1) atom[32] (O32 ) is not in any ring (nr[32]=1) atom[33] (O33 ) is not in any ring (nr[33]=1) atom[34] (H011) is not in any ring (nr[34]=1) atom[35] (H012) is not in any ring (nr[35]=1) atom[36] (H013) is not in any ring (nr[36]=1) atom[37] (H021) is not in any ring (nr[37]=1) atom[38] (H022) is not in any ring (nr[38]=1) atom[39] (H023) is not in any ring (nr[39]=1) atom[40] (H031) is not in any ring (nr[40]=1) atom[41] (H032) is not in any ring (nr[41]=1) atom[42] (H041) is not in any ring (nr[42]=1) atom[43] (H042) is not in any ring (nr[43]=1) atom[44] (H051) is not in any ring (nr[44]=1) atom[45] (H052) is not in any ring (nr[45]=1) atom[46] (H06 ) is not in any ring (nr[46]=1) atom[47] (H07 ) is not in any ring (nr[47]=1) atom[48] (H081) is not in any ring (nr[48]=1) atom[49] (H082) is not in any ring (nr[49]=1) atom[50] (H091) is not in any ring (nr[50]=1) atom[51] (H092) is not in any ring (nr[51]=1) atom[52] (H101) is not in any ring (nr[52]=1) atom[53] (H102) is not in any ring (nr[53]=1) atom[54] (H111) is not in any ring (nr[54]=1) atom[55] (H112) is not in any ring (nr[55]=1) atom[56] (H12 ) is not in any ring (nr[56]=1) atom[57] (H13 ) is not in any ring (nr[57]=1) atom[58] (H14 ) is not in any ring (nr[58]=1) atom[59] (H15 ) is not in any ring (nr[59]=1) atom[60] (H29 ) is not in any ring (nr[60]=1) ==================================================================================== -------------------------------aromatic property------------------------------------ atom[ 3] (C03 ) is in 1 non-planar ring(s) (AR4) atom[ 4] (C04 ) is in 1 non-planar ring(s) (AR4) atom[ 6] (C06 ) is in 1 pure aromatic ring(s) (AR1) atom[ 7] (C07 ) is in 1 pure aromatic ring(s) (AR1) atom[ 8] (C08 ) is in 1 non-planar ring(s) (AR4) atom[ 9] (C09 ) is in 1 non-planar ring(s) (AR4) atom[12] (C12 ) is in 1 planar ring(s) (AR2) atom[13] (C13 ) is in 1 pure aromatic ring(s) (AR1) atom[14] (C14 ) is in 1 pure aromatic ring(s) (AR1) atom[15] (C15 ) is in 1 pure aromatic ring(s) (AR1) atom[16] (C16 ) is in 1 planar ring(s) (AR2) atom[17] (C17 ) is in 1 pure aromatic ring(s) (AR1) atom[17] (C17 ) is in 1 planar ring(s) (AR2) atom[18] (C18 ) is in 2 pure aromatic ring(s) (AR1) atom[19] (C19 ) is in 1 pure aromatic ring(s) (AR1) atom[19] (C19 ) is in 1 planar ring(s) (AR2) atom[20] (C20 ) is in 2 pure aromatic ring(s) (AR1) atom[21] (C21 ) is in 1 pure aromatic ring(s) (AR1) atom[22] (C22 ) is in 1 pure aromatic ring(s) (AR1) atom[23] (C23 ) is in 1 pure aromatic ring(s) (AR1) atom[24] (C24 ) is in 1 pure aromatic ring(s) (AR1) atom[25] (C25 ) is in 1 pure aromatic ring(s) (AR1) atom[27] (N27 ) is in 1 pure aromatic ring(s) (AR1) atom[28] (N28 ) is in 1 pure aromatic ring(s) (AR1) atom[29] (N29 ) is in 1 planar ring(s) (AR2) atom[30] (N30 ) is in 1 non-planar ring(s) (AR4) ==================================================================================== -------------------------------electronic property---------------------------------- atom [ 1] (C01 ) is not an electron-withdrew atom atom [ 2] (C02 ) is not an electron-withdrew atom atom [ 3] (C03 ) is not an electron-withdrew atom atom [ 4] (C04 ) is not an electron-withdrew atom atom [ 5] (C05 ) is not an electron-withdrew atom atom [ 6] (C06 ) is not an electron-withdrew atom atom [ 7] (C07 ) is not an electron-withdrew atom atom [ 8] (C08 ) is not an electron-withdrew atom atom [ 9] (C09 ) is not an electron-withdrew atom atom [10] (C10 ) is not an electron-withdrew atom atom [11] (C11 ) is not an electron-withdrew atom atom [12] (C12 ) is not an electron-withdrew atom atom [13] (C13 ) is not an electron-withdrew atom atom [14] (C14 ) is not an electron-withdrew atom atom [15] (C15 ) is not an electron-withdrew atom atom [16] (C16 ) is not an electron-withdrew atom atom [17] (C17 ) is not an electron-withdrew atom atom [18] (C18 ) is not an electron-withdrew atom atom [19] (C19 ) is not an electron-withdrew atom atom [20] (C20 ) is not an electron-withdrew atom atom [21] (C21 ) is not an electron-withdrew atom atom [22] (C22 ) is not an electron-withdrew atom atom [23] (C23 ) is not an electron-withdrew atom atom [24] (C24 ) is not an electron-withdrew atom atom [25] (C25 ) is not an electron-withdrew atom atom [26] (F26 ) is an electron-withdrew atom atom [27] (N27 ) is an electron-withdrew atom atom [28] (N28 ) is an electron-withdrew atom atom [29] (N29 ) is an electron-withdrew atom atom [30] (N30 ) is an electron-withdrew atom atom [31] (O31 ) is an electron-withdrew atom atom [32] (O32 ) is an electron-withdrew atom atom [33] (O33 ) is an electron-withdrew atom atom [34] (H011) is not an electron-withdrew atom atom [35] (H012) is not an electron-withdrew atom atom [36] (H013) is not an electron-withdrew atom atom [37] (H021) is not an electron-withdrew atom atom [38] (H022) is not an electron-withdrew atom atom [39] (H023) is not an electron-withdrew atom atom [40] (H031) is not an electron-withdrew atom atom [41] (H032) is not an electron-withdrew atom atom [42] (H041) is not an electron-withdrew atom atom [43] (H042) is not an electron-withdrew atom atom [44] (H051) is not an electron-withdrew atom atom [45] (H052) is not an electron-withdrew atom atom [46] (H06 ) is not an electron-withdrew atom atom [47] (H07 ) is not an electron-withdrew atom atom [48] (H081) is not an electron-withdrew atom atom [49] (H082) is not an electron-withdrew atom atom [50] (H091) is not an electron-withdrew atom atom [51] (H092) is not an electron-withdrew atom atom [52] (H101) is not an electron-withdrew atom atom [53] (H102) is not an electron-withdrew atom atom [54] (H111) is not an electron-withdrew atom atom [55] (H112) is not an electron-withdrew atom atom [56] (H12 ) is not an electron-withdrew atom atom [57] (H13 ) is not an electron-withdrew atom atom [58] (H14 ) is not an electron-withdrew atom atom [59] (H15 ) is not an electron-withdrew atom atom [60] (H29 ) is not an electron-withdrew atom ==================================================================================== --------------------------------connectivity property------------------------------- atom[ 1] (C01 ) 16 C16 atom[ 1] (C01 ) 34 H011 atom[ 1] (C01 ) 35 H012 atom[ 1] (C01 ) 36 H013 atom[ 2] (C02 ) 31 O31 atom[ 2] (C02 ) 37 H021 atom[ 2] (C02 ) 38 H022 atom[ 2] (C02 ) 39 H023 atom[ 3] (C03 ) 4 C04 atom[ 3] (C03 ) 8 C08 atom[ 3] (C03 ) 40 H031 atom[ 3] (C03 ) 41 H032 atom[ 4] (C04 ) 3 C03 atom[ 4] (C04 ) 9 C09 atom[ 4] (C04 ) 42 H041 atom[ 4] (C04 ) 43 H042 atom[ 5] (C05 ) 10 C10 atom[ 5] (C05 ) 11 C11 atom[ 5] (C05 ) 44 H051 atom[ 5] (C05 ) 45 H052 atom[ 6] (C06 ) 7 C07 atom[ 6] (C06 ) 19 C19 atom[ 6] (C06 ) 46 H06 atom[ 7] (C07 ) 6 C06 atom[ 7] (C07 ) 21 C21 atom[ 7] (C07 ) 47 H07 atom[ 8] (C08 ) 3 C03 atom[ 8] (C08 ) 30 N30 atom[ 8] (C08 ) 48 H081 atom[ 8] (C08 ) 49 H082 atom[ 9] (C09 ) 4 C04 atom[ 9] (C09 ) 30 N30 atom[ 9] (C09 ) 50 H091 atom[ 9] (C09 ) 51 H092 atom[10] (C10 ) 5 C05 atom[10] (C10 ) 30 N30 atom[10] (C10 ) 52 H101 atom[10] (C10 ) 53 H102 atom[11] (C11 ) 5 C05 atom[11] (C11 ) 32 O32 atom[11] (C11 ) 54 H111 atom[11] (C11 ) 55 H112 atom[12] (C12 ) 16 C16 atom[12] (C12 ) 17 C17 atom[12] (C12 ) 56 H12 atom[13] (C13 ) 18 C18 atom[13] (C13 ) 22 C22 atom[13] (C13 ) 57 H13 atom[14] (C14 ) 20 C20 atom[14] (C14 ) 23 C23 atom[14] (C14 ) 58 H14 atom[15] (C15 ) 27 N27 atom[15] (C15 ) 28 N28 atom[15] (C15 ) 59 H15 atom[16] (C16 ) 1 C01 atom[16] (C16 ) 12 C12 atom[16] (C16 ) 29 N29 atom[17] (C17 ) 12 C12 atom[17] (C17 ) 19 C19 atom[17] (C17 ) 24 C24 atom[18] (C18 ) 13 C13 atom[18] (C18 ) 20 C20 atom[18] (C18 ) 25 C25 atom[19] (C19 ) 6 C06 atom[19] (C19 ) 17 C17 atom[19] (C19 ) 29 N29 atom[20] (C20 ) 14 C14 atom[20] (C20 ) 18 C18 atom[20] (C20 ) 27 N27 atom[21] (C21 ) 7 C07 atom[21] (C21 ) 24 C24 atom[21] (C21 ) 33 O33 atom[22] (C22 ) 13 C13 atom[22] (C22 ) 23 C23 atom[22] (C22 ) 31 O31 atom[23] (C23 ) 14 C14 atom[23] (C23 ) 22 C22 atom[23] (C23 ) 32 O32 atom[24] (C24 ) 17 C17 atom[24] (C24 ) 21 C21 atom[24] (C24 ) 26 F26 atom[25] (C25 ) 18 C18 atom[25] (C25 ) 28 N28 atom[25] (C25 ) 33 O33 atom[26] (F26 ) 24 C24 atom[27] (N27 ) 15 C15 atom[27] (N27 ) 20 C20 atom[28] (N28 ) 15 C15 atom[28] (N28 ) 25 C25 atom[29] (N29 ) 16 C16 atom[29] (N29 ) 19 C19 atom[29] (N29 ) 60 H29 atom[30] (N30 ) 8 C08 atom[30] (N30 ) 9 C09 atom[30] (N30 ) 10 C10 atom[31] (O31 ) 2 C02 atom[31] (O31 ) 22 C22 atom[32] (O32 ) 11 C11 atom[32] (O32 ) 23 C23 atom[33] (O33 ) 21 C21 atom[33] (O33 ) 25 C25 atom[34] (H011) 1 C01 atom[35] (H012) 1 C01 atom[36] (H013) 1 C01 atom[37] (H021) 2 C02 atom[38] (H022) 2 C02 atom[39] (H023) 2 C02 atom[40] (H031) 3 C03 atom[41] (H032) 3 C03 atom[42] (H041) 4 C04 atom[43] (H042) 4 C04 atom[44] (H051) 5 C05 atom[45] (H052) 5 C05 atom[46] (H06 ) 6 C06 atom[47] (H07 ) 7 C07 atom[48] (H081) 8 C08 atom[49] (H082) 8 C08 atom[50] (H091) 9 C09 atom[51] (H092) 9 C09 atom[52] (H101) 10 C10 atom[53] (H102) 10 C10 atom[54] (H111) 11 C11 atom[55] (H112) 11 C11 atom[56] (H12 ) 12 C12 atom[57] (H13 ) 13 C13 atom[58] (H14 ) 14 C14 atom[59] (H15 ) 15 C15 atom[60] (H29 ) 29 N29 ----------------------------------------END-----------------------------------------