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Copy pathX2A.mol2
263 lines (261 loc) · 13 KB
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X2A.mol2
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@<TRIPOS>MOLECULE
X2A
122 130 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O4 7.7530 -2.3360 1.3230 o 1 X2A -0.596100
2 C30 7.8480 -1.7820 0.2350 c 1 X2A 0.613700
3 N4 8.7990 -0.8700 -0.0510 n 1 X2A -0.399800
4 C35 9.8100 -0.5370 0.9400 c6 1 X2A 0.093500
5 C34 9.5590 0.8360 1.5490 c6 1 X2A -0.095900
6 C33 9.4910 1.9040 0.4530 c6 1 X2A -0.013400
7 C36 9.2330 3.2820 1.0060 ca 1 X2A -0.079300
8 C41 8.0360 3.5930 1.6490 ca 1 X2A -0.104000
9 C40 7.8250 4.8670 2.1560 ca 1 X2A -0.115000
10 C39 8.7990 5.8490 2.0280 ca 1 X2A -0.086000
11 C38 10.0010 5.5620 1.3890 ca 1 X2A -0.086300
12 C42 11.0660 6.6140 1.1990 c3 1 X2A 0.198100
13 N5 11.0680 7.5980 2.2660 n8 1 X2A -1.000200
14 C37 10.2000 4.2760 0.8920 ca 1 X2A -0.108000
15 C32 8.4550 1.4940 -0.5960 c6 1 X2A -0.095900
16 C31 8.7290 0.0950 -1.1380 c6 1 X2A 0.093500
17 C28 6.8990 -2.1690 -0.8580 ca 1 X2A -0.114600
18 C27 7.3550 -2.6150 -2.0950 ca 1 X2A -0.113000
19 C26 6.4370 -3.0620 -3.0320 ca 1 X2A -0.092000
20 C25 5.0740 -3.0610 -2.7690 ca 1 X2A -0.121000
21 C29 5.5430 -2.1880 -0.5750 ca 1 X2A -0.127000
22 C24 4.6190 -2.6170 -1.5280 ca 1 X2A -0.029000
23 N3 3.2730 -2.5790 -1.1460 ns 1 X2A -0.146000
24 C23 2.1720 -2.8890 -1.8680 c 1 X2A 0.567100
25 O3 2.1700 -3.2750 -3.0180 o 1 X2A -0.545100
26 C22 0.8500 -2.7990 -1.0650 c5 1 X2A 0.312000
27 C43 0.6700 -4.1030 -0.2690 cy 1 X2A 0.161000
28 O6 1.6230 -4.1380 0.7640 oh 1 X2A -0.708000
29 C46 -0.7200 -4.4390 0.3090 cy 1 X2A -0.097900
30 C45 -0.4690 -5.9100 -0.0720 cy 1 X2A -0.086400
31 C44 0.6080 -5.4230 -1.0600 cy 1 X2A -0.097900
32 O2 0.8280 -1.7080 -0.1910 os 1 X2A -0.441000
33 C21 0.3790 -0.5880 -0.9430 cy 1 X2A 0.108000
34 C49 1.5100 0.3230 -1.4730 cy 1 X2A -0.081900
35 C48 1.3490 1.1860 -0.2100 cy 1 X2A -0.087400
36 C47 -0.0400 0.5560 -0.0080 cy 1 X2A -0.081900
37 O5 -0.2130 -2.6060 -1.9460 os 1 X2A -0.450000
38 C -0.6040 -1.2390 -1.9350 c5 1 X2A 0.319000
39 O7 -0.5160 -0.6740 -3.1690 oh 1 X2A -0.683000
40 C1 -2.0870 -1.2190 -1.4830 c 1 X2A 0.575100
41 O -2.9490 -0.9650 -2.3040 o 1 X2A -0.575100
42 N -2.3070 -1.5260 -0.1920 ns 1 X2A -0.126000
43 C2 -3.5210 -1.7110 0.4850 ca 1 X2A -0.034000
44 C7 -4.7760 -1.5460 -0.0950 ca 1 X2A -0.086000
45 C6 -5.9190 -1.7600 0.6700 ca 1 X2A -0.117600
46 C5 -5.8220 -2.1660 1.9960 ca 1 X2A -0.109000
47 C4 -4.5690 -2.3420 2.5630 ca 1 X2A -0.090000
48 C3 -3.4280 -2.1100 1.8190 ca 1 X2A -0.149000
49 C8 -7.2500 -1.6900 -0.0180 c 1 X2A 0.615700
50 O1 -7.4020 -2.3090 -1.0650 o 1 X2A -0.590100
51 N1 -8.2360 -0.9950 0.5800 n 1 X2A -0.407800
52 C13 -8.0500 0.0130 1.6130 c6 1 X2A 0.098000
53 C12 -8.5090 1.3830 1.1250 c6 1 X2A -0.093400
54 C11 -9.9550 1.3490 0.6260 c6 1 X2A -0.013400
55 C10 -10.0880 0.2670 -0.4480 c6 1 X2A -0.093400
56 C9 -9.6010 -1.0750 0.0820 c6 1 X2A 0.098000
57 C14 -10.4240 2.7000 0.1520 ca 1 X2A -0.080300
58 C19 -9.8220 3.3380 -0.9310 ca 1 X2A -0.103000
59 C18 -10.2750 4.5800 -1.3530 ca 1 X2A -0.115000
60 C17 -11.3300 5.2060 -0.7020 ca 1 X2A -0.085000
61 C16 -11.9410 4.5920 0.3870 ca 1 X2A -0.087300
62 C15 -11.4810 3.3410 0.7920 ca 1 X2A -0.108000
63 C20 -13.0540 5.2690 1.1470 c3 1 X2A 0.197100
64 N2 -13.9190 6.0500 0.2790 n8 1 X2A -0.998200
65 H1 9.8370 -1.3050 1.7080 h1 1 X2A 0.058450
66 H2 10.7830 -0.5420 0.4360 h1 1 X2A 0.058450
67 H3 8.6270 0.8160 2.1220 hc 1 X2A 0.053950
68 H4 10.3630 1.0650 2.2520 hc 1 X2A 0.053950
69 H5 10.4690 1.9230 -0.0440 hc 1 X2A 0.048700
70 H6 7.2630 2.8420 1.7600 ha 1 X2A 0.111000
71 H7 6.8930 5.0980 2.6560 ha 1 X2A 0.112000
72 H8 8.6290 6.8390 2.4300 ha 1 X2A 0.132000
73 H9 12.0320 6.1090 1.0580 h1 1 X2A 0.034200
74 H10 10.8700 7.1400 0.2600 h1 1 X2A 0.034200
75 H11 11.4140 7.1740 3.1180 hn 1 X2A 0.397500
76 H12 11.7190 8.3380 2.0380 hn 1 X2A 0.397500
77 H14 11.1400 4.0390 0.4030 ha 1 X2A 0.105000
78 H15 7.4500 1.5150 -0.1640 hc 1 X2A 0.053950
79 H16 8.4600 2.2020 -1.4290 hc 1 X2A 0.053950
80 H17 9.6810 0.0820 -1.6780 h1 1 X2A 0.058450
81 H18 7.9550 -0.1790 -1.8490 h1 1 X2A 0.058450
82 H19 8.4130 -2.6270 -2.3230 ha 1 X2A 0.122000
83 H20 6.7840 -3.4220 -3.9910 ha 1 X2A 0.119000
84 H21 4.3890 -3.4050 -3.5260 ha 1 X2A 0.150000
85 H22 5.1970 -1.8650 0.4000 ha 1 X2A 0.127000
86 H23 3.1080 -2.2530 -0.2040 hn 1 X2A 0.174000
87 H24 2.3700 -4.6850 0.5030 ho 1 X2A 0.516000
88 H25 -0.8720 -4.1910 1.3610 hc 1 X2A 0.070450
89 H26 -1.5360 -4.0270 -0.2810 hc 1 X2A 0.070450
90 H27 -0.0500 -6.4910 0.7480 hc 1 X2A 0.058700
91 H28 -1.3120 -6.4550 -0.4940 hc 1 X2A 0.058700
92 H29 0.2040 -5.2870 -2.0630 hc 1 X2A 0.070450
93 H30 1.5360 -5.9930 -1.1370 hc 1 X2A 0.070450
94 H31 2.4800 -0.1270 -1.6730 hc 1 X2A 0.072450
95 H32 1.1900 0.8620 -2.3620 hc 1 X2A 0.072450
96 H33 2.0470 0.9080 0.5800 hc 1 X2A 0.059200
97 H34 1.3860 2.2650 -0.3450 hc 1 X2A 0.059200
98 H35 -0.8270 1.1630 -0.4580 hc 1 X2A 0.072450
99 H36 -0.3410 0.2810 1.0030 hc 1 X2A 0.072450
100 H37 -1.3950 -0.6920 -3.5800 ho 1 X2A 0.557000
101 H38 -1.4910 -1.7070 0.3760 hn 1 X2A 0.172000
102 H39 -4.8790 -1.2540 -1.1270 ha 1 X2A 0.162000
103 H40 -6.7130 -2.3540 2.5810 ha 1 X2A 0.122000
104 H41 -4.4780 -2.6640 3.5920 ha 1 X2A 0.119000
105 H42 -2.4560 -2.2470 2.2790 ha 1 X2A 0.117000
106 H43 -8.6230 -0.2780 2.5000 h1 1 X2A 0.055450
107 H44 -7.0060 0.0670 1.9060 h1 1 X2A 0.055450
108 H45 -8.4080 2.0960 1.9460 hc 1 X2A 0.054700
109 H46 -7.8450 1.7200 0.3230 hc 1 X2A 0.054700
110 H47 -10.5880 1.0530 1.4710 hc 1 X2A 0.047700
111 H48 -11.1290 0.1670 -0.7590 hc 1 X2A 0.054700
112 H49 -9.5100 0.5410 -1.3350 hc 1 X2A 0.054700
113 H50 -9.6610 -1.8390 -0.6870 h1 1 X2A 0.055450
114 H51 -10.2410 -1.3930 0.9120 h1 1 X2A 0.055450
115 H52 -8.9970 2.8690 -1.4550 ha 1 X2A 0.113000
116 H53 -9.8010 5.0650 -2.1970 ha 1 X2A 0.113000
117 H54 -11.6810 6.1730 -1.0380 ha 1 X2A 0.131000
118 H55 -11.9630 2.8490 1.6310 ha 1 X2A 0.104000
119 H56 -13.5840 4.5130 1.7410 h1 1 X2A 0.033700
120 H57 -12.6070 5.9550 1.8730 h1 1 X2A 0.033700
121 H58 -14.4750 5.4270 -0.2930 hn 1 X2A 0.397000
122 H59 -14.5760 6.5710 0.8450 hn 1 X2A 0.397000
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 17 1
4 3 4 1
5 3 16 1
6 4 5 1
7 4 65 1
8 4 66 1
9 5 6 1
10 5 67 1
11 5 68 1
12 6 7 1
13 6 15 1
14 6 69 1
15 7 8 ar
16 7 14 ar
17 8 9 ar
18 8 70 1
19 9 10 ar
20 9 71 1
21 10 11 ar
22 10 72 1
23 11 12 1
24 11 14 ar
25 12 13 1
26 12 73 1
27 12 74 1
28 13 75 1
29 13 76 1
30 14 77 1
31 15 16 1
32 15 78 1
33 15 79 1
34 16 80 1
35 16 81 1
36 17 18 ar
37 17 21 ar
38 18 19 ar
39 18 82 1
40 19 20 ar
41 19 83 1
42 20 22 ar
43 20 84 1
44 21 22 ar
45 21 85 1
46 22 23 1
47 23 24 1
48 23 86 1
49 24 25 2
50 24 26 1
51 26 27 1
52 26 32 1
53 26 37 1
54 27 28 1
55 27 29 1
56 27 31 1
57 28 87 1
58 29 30 1
59 29 88 1
60 29 89 1
61 30 31 1
62 30 90 1
63 30 91 1
64 31 92 1
65 31 93 1
66 32 33 1
67 33 34 1
68 33 36 1
69 33 38 1
70 34 35 1
71 34 94 1
72 34 95 1
73 35 36 1
74 35 96 1
75 35 97 1
76 36 98 1
77 36 99 1
78 37 38 1
79 38 39 1
80 38 40 1
81 39 100 1
82 40 41 2
83 40 42 1
84 42 43 1
85 42 101 1
86 43 44 ar
87 43 48 ar
88 44 45 ar
89 44 102 1
90 45 46 ar
91 45 49 1
92 46 47 ar
93 46 103 1
94 47 48 ar
95 47 104 1
96 48 105 1
97 49 50 2
98 49 51 1
99 51 52 1
100 51 56 1
101 52 53 1
102 52 106 1
103 52 107 1
104 53 54 1
105 53 108 1
106 53 109 1
107 54 55 1
108 54 57 1
109 54 110 1
110 55 56 1
111 55 111 1
112 55 112 1
113 56 113 1
114 56 114 1
115 57 58 ar
116 57 62 ar
117 58 59 ar
118 58 115 1
119 59 60 ar
120 59 116 1
121 60 61 ar
122 60 117 1
123 61 62 ar
124 61 63 1
125 62 118 1
126 63 64 1
127 63 119 1
128 63 120 1
129 64 121 1
130 64 122 1
@<TRIPOS>SUBSTRUCTURE
1 X2A 1 TEMP 0 **** **** 0 ROOT