==================================================================================== -------------------------------ring property (I)------------------------------------ Ring 1 1 1 5 C05 1 2 16 C16 1 3 18 C18 1 4 21 C21 1 5 37 O37 Ring 2 2 1 6 C06 2 2 9 C09 2 3 10 C10 2 4 13 C13 2 5 17 C17 2 6 38 O38 Ring 3 3 1 7 C07 3 2 8 C08 3 3 11 C11 3 4 12 C12 3 5 14 C14 3 6 15 C15 ==================================================================================== -------------------------------ring property (II)------------------------------------ atom[ 5] (C05 ) belongs to one member of 5-membered ring (No 1) atom[16] (C16 ) belongs to one member of 5-membered ring (No 1) atom[18] (C18 ) belongs to one member of 5-membered ring (No 1) atom[21] (C21 ) belongs to one member of 5-membered ring (No 1) atom[37] (O37 ) belongs to one member of 5-membered ring (No 1) atom[ 6] (C06 ) belongs to one member of 6-membered ring (No 2) atom[ 9] (C09 ) belongs to one member of 6-membered ring (No 2) atom[10] (C10 ) belongs to one member of 6-membered ring (No 2) atom[13] (C13 ) belongs to one member of 6-membered ring (No 2) atom[17] (C17 ) belongs to one member of 6-membered ring (No 2) atom[38] (O38 ) belongs to one member of 6-membered ring (No 2) atom[ 7] (C07 ) belongs to one member of 6-membered ring (No 3) atom[ 8] (C08 ) belongs to one member of 6-membered ring (No 3) atom[11] (C11 ) belongs to one member of 6-membered ring (No 3) atom[12] (C12 ) belongs to one member of 6-membered ring (No 3) atom[14] (C14 ) belongs to one member of 6-membered ring (No 3) atom[15] (C15 ) belongs to one member of 6-membered ring (No 3) ==================================================================================== -------------------------------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 ) is not in any ring (nr[3]=1) atom[ 4] (C04 ) is not in any ring (nr[4]=1) atom[ 5] (C05 ) involves in 1 5-member of ring(s) 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 6-member of ring(s) atom[ 9] (C09 ) involves in 1 6-member of ring(s) atom[10] (C10 ) involves in 1 6-member of ring(s) atom[11] (C11 ) involves in 1 6-member of ring(s) atom[12] (C12 ) involves in 1 6-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 6-member of ring(s) atom[18] (C18 ) involves in 1 5-member of ring(s) atom[19] (C19 ) is not in any ring (nr[19]=1) atom[20] (C20 ) is not in any ring (nr[20]=1) atom[21] (C21 ) involves in 1 5-member of ring(s) atom[22] (N22 ) is not in any ring (nr[22]=1) atom[23] (N23 ) is not in any ring (nr[23]=1) atom[24] (N24 ) is not in any ring (nr[24]=1) atom[25] (N25 ) is not in any ring (nr[25]=1) atom[26] (N26 ) is not in any ring (nr[26]=1) atom[27] (N27 ) is not in any ring (nr[27]=1) atom[28] (N28 ) is not in any ring (nr[28]=1) atom[29] (O29 ) is not in any ring (nr[29]=1) atom[30] (O30 ) is not in any ring (nr[30]=1) 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] (O34 ) is not in any ring (nr[34]=1) atom[35] (O35 ) is not in any ring (nr[35]=1) atom[36] (O36 ) is not in any ring (nr[36]=1) atom[37] (O37 ) involves in 1 5-member of ring(s) atom[38] (O38 ) involves in 1 6-member of ring(s) atom[39] (O39 ) is not in any ring (nr[39]=1) atom[40] (O40 ) is not in any ring (nr[40]=1) atom[41] (H011) is not in any ring (nr[41]=1) atom[42] (H012) is not in any ring (nr[42]=1) atom[43] (H013) is not in any ring (nr[43]=1) atom[44] (H021) is not in any ring (nr[44]=1) atom[45] (H022) is not in any ring (nr[45]=1) atom[46] (H023) is not in any ring (nr[46]=1) atom[47] (H031) is not in any ring (nr[47]=1) atom[48] (H032) is not in any ring (nr[48]=1) atom[49] (H04 ) is not in any ring (nr[49]=1) atom[50] (H05 ) is not in any ring (nr[50]=1) atom[51] (H06 ) is not in any ring (nr[51]=1) atom[52] (H07 ) is not in any ring (nr[52]=1) atom[53] (H08 ) is not in any ring (nr[53]=1) atom[54] (H09 ) is not in any ring (nr[54]=1) atom[55] (H10 ) is not in any ring (nr[55]=1) atom[56] (H11 ) is not in any ring (nr[56]=1) atom[57] (H12 ) is not in any ring (nr[57]=1) atom[58] (H13 ) is not in any ring (nr[58]=1) atom[59] (H14 ) is not in any ring (nr[59]=1) atom[60] (H15 ) is not in any ring (nr[60]=1) atom[61] (H16 ) is not in any ring (nr[61]=1) atom[62] (H17 ) is not in any ring (nr[62]=1) atom[63] (H18 ) is not in any ring (nr[63]=1) atom[64] (H221) is not in any ring (nr[64]=1) atom[65] (H222) is not in any ring (nr[65]=1) atom[66] (H231) is not in any ring (nr[66]=1) atom[67] (H232) is not in any ring (nr[67]=1) atom[68] (H241) is not in any ring (nr[68]=1) atom[69] (H242) is not in any ring (nr[69]=1) atom[70] (H251) is not in any ring (nr[70]=1) atom[71] (H252) is not in any ring (nr[71]=1) atom[72] (H26 ) is not in any ring (nr[72]=1) atom[73] (H29 ) is not in any ring (nr[73]=1) atom[74] (H31 ) is not in any ring (nr[74]=1) atom[75] (H32 ) is not in any ring (nr[75]=1) atom[76] (H33 ) is not in any ring (nr[76]=1) atom[77] (H34 ) is not in any ring (nr[77]=1) atom[78] (H35 ) is not in any ring (nr[78]=1) atom[79] (H36 ) is not in any ring (nr[79]=1) ==================================================================================== -------------------------------aromatic property------------------------------------ atom[ 5] (C05 ) is in 1 non-planar ring(s) (AR4) atom[ 6] (C06 ) is in 1 non-planar ring(s) (AR4) atom[ 7] (C07 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[ 8] (C08 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[ 9] (C09 ) is in 1 non-planar ring(s) (AR4) atom[10] (C10 ) is in 1 non-planar ring(s) (AR4) atom[11] (C11 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[12] (C12 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[13] (C13 ) is in 1 non-planar ring(s) (AR4) atom[14] (C14 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[15] (C15 ) is in 1 pure aliphatic ring, which is/are made of sp3 carbons (AR5) atom[16] (C16 ) is in 1 non-planar ring(s) (AR4) atom[17] (C17 ) is in 1 non-planar ring(s) (AR4) atom[18] (C18 ) is in 1 non-planar ring(s) (AR4) atom[21] (C21 ) is in 1 non-planar ring(s) (AR4) atom[37] (O37 ) is in 1 non-planar ring(s) (AR4) atom[38] (O38 ) 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] (N22 ) is an electron-withdrew atom atom [23] (N23 ) is an electron-withdrew atom atom [24] (N24 ) is an electron-withdrew atom atom [25] (N25 ) is an electron-withdrew atom atom [26] (N26 ) is an electron-withdrew atom atom [27] (N27 ) is an electron-withdrew atom atom [28] (N28 ) is an electron-withdrew atom atom [29] (O29 ) is an electron-withdrew atom atom [30] (O30 ) 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] (O34 ) is an electron-withdrew atom atom [35] (O35 ) is an electron-withdrew atom atom [36] (O36 ) is an electron-withdrew atom atom [37] (O37 ) is an electron-withdrew atom atom [38] (O38 ) is an electron-withdrew atom atom [39] (O39 ) is an electron-withdrew atom atom [40] (O40 ) is an electron-withdrew atom atom [41] (H011) is not an electron-withdrew atom atom [42] (H012) is not an electron-withdrew atom atom [43] (H013) is not an electron-withdrew atom atom [44] (H021) is not an electron-withdrew atom atom [45] (H022) is not an electron-withdrew atom atom [46] (H023) is not an electron-withdrew atom atom [47] (H031) is not an electron-withdrew atom atom [48] (H032) is not an electron-withdrew atom atom [49] (H04 ) is not an electron-withdrew atom atom [50] (H05 ) is not an electron-withdrew atom atom [51] (H06 ) is not an electron-withdrew atom atom [52] (H07 ) is not an electron-withdrew atom atom [53] (H08 ) is not an electron-withdrew atom atom [54] (H09 ) is not an electron-withdrew atom atom [55] (H10 ) is not an electron-withdrew atom atom [56] (H11 ) is not an electron-withdrew atom atom [57] (H12 ) is not an electron-withdrew atom atom [58] (H13 ) is not an electron-withdrew atom atom [59] (H14 ) is not an electron-withdrew atom atom [60] (H15 ) is not an electron-withdrew atom atom [61] (H16 ) is not an electron-withdrew atom atom [62] (H17 ) is not an electron-withdrew atom atom [63] (H18 ) is not an electron-withdrew atom atom [64] (H221) is not an electron-withdrew atom atom [65] (H222) is not an electron-withdrew atom atom [66] (H231) is not an electron-withdrew atom atom [67] (H232) is not an electron-withdrew atom atom [68] (H241) is not an electron-withdrew atom atom [69] (H242) is not an electron-withdrew atom atom [70] (H251) is not an electron-withdrew atom atom [71] (H252) is not an electron-withdrew atom atom [72] (H26 ) is not an electron-withdrew atom atom [73] (H29 ) is not an electron-withdrew atom atom [74] (H31 ) is not an electron-withdrew atom atom [75] (H32 ) is not an electron-withdrew atom atom [76] (H33 ) is not an electron-withdrew atom atom [77] (H34 ) is not an electron-withdrew atom atom [78] (H35 ) is not an electron-withdrew atom atom [79] (H36 ) is not an electron-withdrew atom ==================================================================================== --------------------------------connectivity property------------------------------- atom[ 1] (C01 ) 5 C05 atom[ 1] (C01 ) 41 H011 atom[ 1] (C01 ) 42 H012 atom[ 1] (C01 ) 43 H013 atom[ 2] (C02 ) 26 N26 atom[ 2] (C02 ) 44 H021 atom[ 2] (C02 ) 45 H022 atom[ 2] (C02 ) 46 H023 atom[ 3] (C03 ) 6 C06 atom[ 3] (C03 ) 29 O29 atom[ 3] (C03 ) 47 H031 atom[ 3] (C03 ) 48 H032 atom[ 4] (C04 ) 21 C21 atom[ 4] (C04 ) 30 O30 atom[ 4] (C04 ) 49 H04 atom[ 5] (C05 ) 1 C01 atom[ 5] (C05 ) 21 C21 atom[ 5] (C05 ) 37 O37 atom[ 5] (C05 ) 50 H05 atom[ 6] (C06 ) 3 C03 atom[ 6] (C06 ) 10 C10 atom[ 6] (C06 ) 38 O38 atom[ 6] (C06 ) 51 H06 atom[ 7] (C07 ) 11 C11 atom[ 7] (C07 ) 12 C12 atom[ 7] (C07 ) 27 N27 atom[ 7] (C07 ) 52 H07 atom[ 8] (C08 ) 11 C11 atom[ 8] (C08 ) 15 C15 atom[ 8] (C08 ) 28 N28 atom[ 8] (C08 ) 53 H08 atom[ 9] (C09 ) 13 C13 atom[ 9] (C09 ) 17 C17 atom[ 9] (C09 ) 26 N26 atom[ 9] (C09 ) 54 H09 atom[10] (C10 ) 6 C06 atom[10] (C10 ) 13 C13 atom[10] (C10 ) 31 O31 atom[10] (C10 ) 55 H10 atom[11] (C11 ) 7 C07 atom[11] (C11 ) 8 C08 atom[11] (C11 ) 32 O32 atom[11] (C11 ) 56 H11 atom[12] (C12 ) 7 C07 atom[12] (C12 ) 14 C14 atom[12] (C12 ) 33 O33 atom[12] (C12 ) 57 H12 atom[13] (C13 ) 9 C09 atom[13] (C13 ) 10 C10 atom[13] (C13 ) 34 O34 atom[13] (C13 ) 58 H13 atom[14] (C14 ) 12 C12 atom[14] (C14 ) 15 C15 atom[14] (C14 ) 35 O35 atom[14] (C14 ) 59 H14 atom[15] (C15 ) 8 C08 atom[15] (C15 ) 14 C14 atom[15] (C15 ) 39 O39 atom[15] (C15 ) 60 H15 atom[16] (C16 ) 18 C18 atom[16] (C16 ) 21 C21 atom[16] (C16 ) 40 O40 atom[16] (C16 ) 61 H16 atom[17] (C17 ) 9 C09 atom[17] (C17 ) 38 O38 atom[17] (C17 ) 40 O40 atom[17] (C17 ) 62 H17 atom[18] (C18 ) 16 C16 atom[18] (C18 ) 37 O37 atom[18] (C18 ) 39 O39 atom[18] (C18 ) 63 H18 atom[19] (C19 ) 22 N22 atom[19] (C19 ) 23 N23 atom[19] (C19 ) 27 N27 atom[20] (C20 ) 24 N24 atom[20] (C20 ) 25 N25 atom[20] (C20 ) 28 N28 atom[21] (C21 ) 4 C04 atom[21] (C21 ) 5 C05 atom[21] (C21 ) 16 C16 atom[21] (C21 ) 36 O36 atom[22] (N22 ) 19 C19 atom[22] (N22 ) 64 H221 atom[22] (N22 ) 65 H222 atom[23] (N23 ) 19 C19 atom[23] (N23 ) 66 H231 atom[23] (N23 ) 67 H232 atom[24] (N24 ) 20 C20 atom[24] (N24 ) 68 H241 atom[24] (N24 ) 69 H242 atom[25] (N25 ) 20 C20 atom[25] (N25 ) 70 H251 atom[25] (N25 ) 71 H252 atom[26] (N26 ) 2 C02 atom[26] (N26 ) 9 C09 atom[26] (N26 ) 72 H26 atom[27] (N27 ) 7 C07 atom[27] (N27 ) 19 C19 atom[28] (N28 ) 8 C08 atom[28] (N28 ) 20 C20 atom[29] (O29 ) 3 C03 atom[29] (O29 ) 73 H29 atom[30] (O30 ) 4 C04 atom[31] (O31 ) 10 C10 atom[31] (O31 ) 74 H31 atom[32] (O32 ) 11 C11 atom[32] (O32 ) 75 H32 atom[33] (O33 ) 12 C12 atom[33] (O33 ) 76 H33 atom[34] (O34 ) 13 C13 atom[34] (O34 ) 77 H34 atom[35] (O35 ) 14 C14 atom[35] (O35 ) 78 H35 atom[36] (O36 ) 21 C21 atom[36] (O36 ) 79 H36 atom[37] (O37 ) 5 C05 atom[37] (O37 ) 18 C18 atom[38] (O38 ) 6 C06 atom[38] (O38 ) 17 C17 atom[39] (O39 ) 15 C15 atom[39] (O39 ) 18 C18 atom[40] (O40 ) 16 C16 atom[40] (O40 ) 17 C17 atom[41] (H011) 1 C01 atom[42] (H012) 1 C01 atom[43] (H013) 1 C01 atom[44] (H021) 2 C02 atom[45] (H022) 2 C02 atom[46] (H023) 2 C02 atom[47] (H031) 3 C03 atom[48] (H032) 3 C03 atom[49] (H04 ) 4 C04 atom[50] (H05 ) 5 C05 atom[51] (H06 ) 6 C06 atom[52] (H07 ) 7 C07 atom[53] (H08 ) 8 C08 atom[54] (H09 ) 9 C09 atom[55] (H10 ) 10 C10 atom[56] (H11 ) 11 C11 atom[57] (H12 ) 12 C12 atom[58] (H13 ) 13 C13 atom[59] (H14 ) 14 C14 atom[60] (H15 ) 15 C15 atom[61] (H16 ) 16 C16 atom[62] (H17 ) 17 C17 atom[63] (H18 ) 18 C18 atom[64] (H221) 22 N22 atom[65] (H222) 22 N22 atom[66] (H231) 23 N23 atom[67] (H232) 23 N23 atom[68] (H241) 24 N24 atom[69] (H242) 24 N24 atom[70] (H251) 25 N25 atom[71] (H252) 25 N25 atom[72] (H26 ) 26 N26 atom[73] (H29 ) 29 O29 atom[74] (H31 ) 31 O31 atom[75] (H32 ) 32 O32 atom[76] (H33 ) 33 O33 atom[77] (H34 ) 34 O34 atom[78] (H35 ) 35 O35 atom[79] (H36 ) 36 O36 ----------------------------------------END-----------------------------------------