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Copy path23I.mol2
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23I.mol2
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@<TRIPOS>MOLECULE
23I
104 105 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O4 -9.6640 4.6790 -10.4470 o 1 23I -0.604100
2 C11 -13.1800 11.6180 -12.9010 ca 1 23I -0.101000
3 C12 -11.9480 12.1560 -12.5600 ca 1 23I -0.109500
4 C13 -11.7610 12.7270 -11.3080 ca 1 23I -0.100000
5 C14 -12.8100 12.7520 -10.4010 ca 1 23I -0.109500
6 C15 -14.0400 12.2020 -10.7410 ca 1 23I -0.101000
7 C16 -14.2380 11.6320 -11.9930 ca 1 23I -0.111300
8 C20 -14.4680 3.0690 -9.6300 c3 1 23I -0.380100
9 C21 -16.2770 8.6290 -12.4420 c 1 23I 0.613700
10 C22 -13.0740 5.2930 -14.4010 c 1 23I 0.613700
11 C24 -16.4020 6.2140 -11.8870 ca 1 23I -0.003000
12 C27 -14.2820 5.6090 -13.5780 ca 1 23I -0.156600
13 C30 -9.5740 7.4890 -13.0500 c 1 23I 0.603100
14 C31 -11.8840 5.9060 -16.4850 c3 1 23I 0.117700
15 C32 -11.2840 7.3180 -16.5150 c3 1 23I 0.153300
16 C35 -11.5770 2.9990 -17.3870 c3 1 23I -0.090100
17 C17 -15.5600 10.9950 -12.3510 c3 1 23I 0.166000
18 C18 -16.2000 11.6340 -13.5800 c3 1 23I -0.099100
19 N21 -15.3230 9.5690 -12.5480 ns 1 23I -0.504900
20 O21 -17.4500 8.8760 -12.2040 o 1 23I -0.589100
21 C23 -15.7900 7.2240 -12.6140 ca 1 23I -0.148600
22 C25 -15.9320 4.9090 -11.9760 ca 1 23I 0.212000
23 C26 -14.8610 4.6100 -12.8060 ca 1 23I -0.068000
24 C28 -14.7480 6.9120 -13.4800 ca 1 23I -0.064000
25 N22 -16.5650 3.8940 -11.2060 nh 1 23I -0.740300
26 C29 -16.8890 2.6390 -11.8850 c3 1 23I 0.183100
27 S2 -16.0930 3.7910 -9.6080 s6 1 23I 1.196100
28 O23 -17.0000 2.8550 -8.9640 o 1 23I -0.527500
29 O24 -15.9920 5.1480 -9.1020 o 1 23I -0.527500
30 O22 -12.2020 4.5580 -13.9540 o 1 23I -0.615100
31 N3 -13.0330 5.8860 -15.6000 ns 1 23I -0.485900
32 C36 -14.0140 3.5820 -17.5760 c3 1 23I -0.090100
33 C37 -10.8350 7.8140 -15.1410 c3 1 23I -0.106400
34 C38 -9.6990 7.0110 -14.4880 c3 1 23I -0.137700
35 C39 -8.3740 7.1670 -15.2250 c3 1 23I -0.080100
36 O31 -12.2750 8.1760 -17.0400 oh 1 23I -0.669000
37 O32 -8.9910 8.5260 -12.7680 o 1 23I -0.619100
38 N4 -10.1880 6.7120 -12.1380 ns 1 23I -0.487900
39 C41 -10.2190 7.0050 -10.7300 c3 1 23I 0.028700
40 C42 -11.6210 7.4230 -10.2330 c3 1 23I -0.062700
41 C43 -12.1520 8.5960 -11.0480 c3 1 23I -0.096100
42 C44 -12.6160 6.2680 -10.2230 c3 1 23I -0.096100
43 C45 -9.7120 5.7940 -9.9470 c 1 23I 0.588100
44 N5 -9.3870 6.0560 -8.6740 ns 1 23I -0.504900
45 C51 -8.9300 5.0500 -7.7270 c3 1 23I 0.112700
46 C53 -9.3750 5.4420 -6.3260 c3 1 23I -0.108100
47 C52 -7.4200 4.8580 -7.8080 c3 1 23I -0.108100
48 H11 -13.3100 11.1840 -13.8860 ha 1 23I 0.114500
49 H12 -11.1350 12.1300 -13.2740 ha 1 23I 0.117000
50 H13 -10.8010 13.1510 -11.0410 ha 1 23I 0.117000
51 H14 -12.6720 13.1960 -9.4230 ha 1 23I 0.117000
52 H15 -14.8500 12.2130 -10.0220 ha 1 23I 0.114500
53 H201 -14.5200 2.0730 -10.0630 h1 1 23I 0.105367
54 H202 -13.7920 3.6990 -10.2030 h1 1 23I 0.105367
55 H203 -14.1210 3.0010 -8.6000 h1 1 23I 0.105367
56 H24 -17.2420 6.4370 -11.2430 ha 1 23I 0.162000
57 H31 -11.1330 5.2400 -16.0590 h1 1 23I 0.086700
58 H32 -10.4130 7.2830 -17.1840 h1 1 23I 0.042700
59 H331 -13.0290 6.0260 -18.3130 hc 1 23I 0.051200
60 H332 -11.3480 5.5970 -18.5100 hc 1 23I 0.051200
61 H34 -12.5700 3.7390 -19.1170 hc 1 23I 0.042700
62 H351 -11.6300 3.0450 -16.2970 hc 1 23I 0.035033
63 H352 -11.7590 1.9630 -17.6750 hc 1 23I 0.035033
64 H353 -10.5560 3.2490 -17.6820 hc 1 23I 0.035033
65 H17 -16.2430 11.1100 -11.5050 h1 1 23I 0.070700
66 H181 -15.5400 11.5800 -14.4470 hc 1 23I 0.046033
67 H182 -17.1360 11.1380 -13.8320 hc 1 23I 0.046033
68 H183 -16.4170 12.6840 -13.3840 hc 1 23I 0.046033
69 HN21 -14.3620 9.2690 -12.5590 hn 1 23I 0.318500
70 H26 -14.4750 3.5990 -12.8610 ha 1 23I 0.135000
71 H28 -14.2890 7.6880 -14.0820 ha 1 23I 0.125000
72 H291 -16.0210 2.0000 -12.0690 h1 1 23I 0.056700
73 H292 -17.3410 2.8880 -12.8420 h1 1 23I 0.056700
74 H293 -17.6200 2.0840 -11.3050 h1 1 23I 0.056700
75 HN3 -13.8440 6.4020 -15.9050 hn 1 23I 0.327500
76 H361 -14.1170 3.6230 -16.4920 hc 1 23I 0.035033
77 H362 -14.2760 2.5690 -17.8860 hc 1 23I 0.035033
78 H363 -14.7540 4.2590 -18.0080 hc 1 23I 0.035033
79 H371 -10.5080 8.8540 -15.2400 hc 1 23I 0.052200
80 H372 -11.7070 7.8320 -14.4780 hc 1 23I 0.052200
81 H38 -9.9690 5.9520 -14.4790 hc 1 23I 0.074700
82 H391 -7.5770 6.6160 -14.7250 hc 1 23I 0.043367
83 H392 -8.4450 6.7800 -16.2410 hc 1 23I 0.043367
84 H393 -8.0760 8.2130 -15.2850 hc 1 23I 0.043367
85 HO31 -11.9230 9.0710 -17.0700 ho 1 23I 0.448000
86 HN4 -10.5950 5.8410 -12.4440 hn 1 23I 0.347500
87 H41 -9.5400 7.8440 -10.5610 h1 1 23I 0.088700
88 H42 -11.4950 7.7680 -9.2020 hc 1 23I 0.049700
89 H431 -11.4450 9.4250 -11.0920 hc 1 23I 0.040367
90 H432 -12.3610 8.2880 -12.0750 hc 1 23I 0.040367
91 H433 -13.0790 8.9700 -10.6120 hc 1 23I 0.040367
92 H441 -12.3090 5.4730 -9.5420 hc 1 23I 0.040367
93 H442 -13.5990 6.6110 -9.8980 hc 1 23I 0.040367
94 H443 -12.7440 5.8310 -11.2160 hc 1 23I 0.040367
95 HN5 -9.3660 7.0180 -8.3730 hn 1 23I 0.311500
96 H51 -9.4180 4.1130 -8.0000 h1 1 23I 0.074700
97 H531 -9.0700 4.6820 -5.6080 hc 1 23I 0.042200
98 H532 -8.9210 6.3870 -6.0180 hc 1 23I 0.042200
99 H533 -10.4590 5.5480 -6.2680 hc 1 23I 0.042200
100 H521 -7.1150 4.5690 -8.8140 hc 1 23I 0.042200
101 H522 -7.0970 4.0750 -7.1210 hc 1 23I 0.042200
102 H523 -6.8960 5.7770 -7.5410 hc 1 23I 0.042200
103 C33 -12.2300 5.4110 -17.8900 c3 1 23I -0.079400
104 C34 -12.5990 3.9280 -18.0380 c3 1 23I -0.055700
@<TRIPOS>BOND
1 1 43 2
2 2 3 ar
3 2 7 ar
4 2 48 1
5 3 4 ar
6 3 49 1
7 4 5 ar
8 4 50 1
9 5 6 ar
10 5 51 1
11 6 7 ar
12 6 52 1
13 7 17 1
14 8 27 1
15 8 53 1
16 8 54 1
17 8 55 1
18 9 19 1
19 9 20 2
20 9 21 1
21 10 12 1
22 10 30 2
23 10 31 1
24 11 21 ar
25 11 22 ar
26 11 56 1
27 12 23 ar
28 12 24 ar
29 13 34 1
30 13 37 2
31 13 38 1
32 14 15 1
33 14 31 1
34 14 57 1
35 14 103 1
36 15 33 1
37 15 36 1
38 15 58 1
39 16 62 1
40 16 63 1
41 16 64 1
42 16 104 1
43 17 18 1
44 17 19 1
45 17 65 1
46 18 66 1
47 18 67 1
48 18 68 1
49 19 69 1
50 21 24 ar
51 22 23 ar
52 22 25 1
53 23 70 1
54 24 71 1
55 25 26 1
56 25 27 1
57 26 72 1
58 26 73 1
59 26 74 1
60 27 28 2
61 27 29 2
62 31 75 1
63 32 76 1
64 32 77 1
65 32 78 1
66 32 104 1
67 33 34 1
68 33 79 1
69 33 80 1
70 34 35 1
71 34 81 1
72 35 82 1
73 35 83 1
74 35 84 1
75 36 85 1
76 38 39 1
77 38 86 1
78 39 40 1
79 39 43 1
80 39 87 1
81 40 41 1
82 40 42 1
83 40 88 1
84 41 89 1
85 41 90 1
86 41 91 1
87 42 92 1
88 42 93 1
89 42 94 1
90 43 44 1
91 44 45 1
92 44 95 1
93 45 46 1
94 45 47 1
95 45 96 1
96 46 97 1
97 46 98 1
98 46 99 1
99 47 100 1
100 47 101 1
101 47 102 1
102 59 103 1
103 60 103 1
104 61 104 1
105 103 104 1
@<TRIPOS>SUBSTRUCTURE
1 23I 1 TEMP 0 **** **** 0 ROOT