341 lines (334 with data), 11.3 kB
1nlp_ligand
Created by X-TOOL on Fri Sep 26 17:34:13 2014
156163 0 0 0 0 0 0 0 0999 V2000
57.9850 3.9240 11.5370 C 0 0 0 1 0 3
58.6320 4.3260 12.4830 O 0 0 0 1 0 1
57.7920 4.8070 10.2970 C 0 0 0 4 0 4
57.1819 4.2699 9.5558 H 0 0 0 1 0 1
58.7731 5.0458 9.8605 H 0 0 0 1 0 1
57.2826 5.7382 10.5856 H 0 0 0 1 0 1
59.6970 -2.5220 12.6760 C 0 0 0 1 0 3
60.4630 -2.8260 13.5680 O 0 0 0 1 0 1
59.5810 -1.1810 12.2750 C 0 0 0 1 0 3
60.4160 -0.5190 11.4350 C 0 0 0 1 0 3
61.6430 -1.0110 10.7260 C 0 0 0 2 0 4
61.3480 -1.1520 9.2320 C 0 0 0 4 0 4
62.7830 -0.0110 10.9290 C 0 0 0 4 0 4
59.8640 1.1120 11.2510 S 0 0 0 1 0 2
58.5490 0.7490 12.3310 C 0 0 0 1 0 3
58.5210 -0.4850 12.7930 N 0 0 0 1 0 2
57.5640 1.8310 12.6630 C 0 0 0 2 0 4
57.4160 2.7410 11.4960 N 0 0 0 1 0 3
56.6340 2.3220 10.2850 C 0 0 0 3 0 4
55.9110 1.0030 10.5000 C 0 0 0 1 0 3
55.7020 0.4840 11.7890 C 0 0 0 1 0 3
56.2110 1.2190 12.9950 C 0 0 0 3 0 4
55.0200 -0.7280 11.9540 C 0 0 0 2 0 3
54.5460 -1.4240 10.8390 C 0 0 0 2 0 3
54.7530 -0.9110 9.5550 C 0 0 0 2 0 3
55.4330 0.3000 9.3860 C 0 0 0 2 0 3
61.9358 -1.9890 11.1356 H 0 0 0 1 0 1
62.2482 -1.5128 8.7130 H 0 0 0 1 0 1
61.0556 -0.1740 8.8221 H 0 0 0 1 0 1
60.5280 -1.8706 9.0864 H 0 0 0 1 0 1
62.9949 0.0902 12.0036 H 0 0 0 1 0 1
62.4902 0.9670 10.5194 H 0 0 0 1 0 1
63.6835 -0.3712 10.4100 H 0 0 0 1 0 1
57.9287 2.4020 13.5296 H 0 0 0 1 0 1
57.3254 2.2133 9.4364 H 0 0 0 1 0 1
55.8913 3.1003 10.0555 H 0 0 0 1 0 1
55.5027 2.0148 13.2688 H 0 0 0 1 0 1
56.3187 0.5186 13.8363 H 0 0 0 1 0 1
54.8595 -1.1271 12.9490 H 0 0 0 1 0 1
54.0178 -2.3616 10.9695 H 0 0 0 1 0 1
54.3865 -1.4518 8.6900 H 0 0 0 1 0 1
55.5907 0.6960 8.3893 H 0 0 0 1 0 1
58.9490 -3.3990 12.0360 N 0 0 0 1 0 3
58.0100 -2.9970 10.9400 C 0 0 0 3 0 4
58.2970 -3.8680 9.7150 C 0 0 0 3 0 4
58.1900 -5.3420 10.1170 C 0 0 0 2 0 4
58.3730 -6.2240 8.8760 C 0 0 0 1 0 3
58.9100 -5.7830 7.8790 O 0 0 0 1 0 1
59.2930 -5.6480 11.1340 C 0 0 0 3 0 4
59.0290 -4.8380 12.4050 C 0 0 0 3 0 4
58.1654 -1.9378 10.6874 H 0 0 0 1 0 1
56.9707 -3.1472 11.2674 H 0 0 0 1 0 1
59.3111 -3.6596 9.3433 H 0 0 0 1 0 1
57.5642 -3.6468 8.9250 H 0 0 0 1 0 1
57.2048 -5.5363 10.5660 H 0 0 0 1 0 1
60.2708 -5.3693 10.7143 H 0 0 0 1 0 1
59.2889 -6.7219 11.3723 H 0 0 0 1 0 1
58.0799 -5.1585 12.8594 H 0 0 0 1 0 1
59.8492 -4.9929 13.1214 H 0 0 0 1 0 1
57.9170 -7.4480 8.9760 N 0 0 0 1 0 3
58.0140 -8.4230 7.8770 C 0 0 0 2 0 4
56.9310 -8.1550 6.8280 C 0 0 0 1 0 3
55.8060 -7.8320 7.1530 O 0 0 0 1 0 1
57.7800 -9.7680 8.5690 C 0 0 0 3 0 4
57.0100 -9.4580 9.8750 C 0 0 0 3 0 4
57.2610 -7.9720 10.1920 C 0 0 0 3 0 4
59.0061 -8.3895 7.4030 H 0 0 0 1 0 1
58.7416 -10.2499 8.7994 H 0 0 0 1 0 1
57.1836 -10.4295 7.9235 H 0 0 0 1 0 1
57.3836 -10.0892 10.6948 H 0 0 0 1 0 1
55.9343 -9.6394 9.7335 H 0 0 0 1 0 1
56.3125 -7.4477 10.3804 H 0 0 0 1 0 1
57.9190 -7.8655 11.0670 H 0 0 0 1 0 1
57.2610 -8.2860 5.5730 N 0 0 0 2 0 3
56.2490 -8.0390 4.5080 C 0 0 0 2 0 4
55.2450 -9.1960 4.4790 C 0 0 0 1 0 3
55.5260 -10.2690 4.9750 O 0 0 0 1 0 1
56.9490 -7.9390 3.1510 C 0 0 0 3 0 4
57.7480 -6.6370 3.0830 C 0 0 0 2 0 4
59.0580 -6.8810 2.3330 C 0 0 0 4 0 4
56.9290 -5.5750 2.3460 C 0 0 0 4 0 4
58.1927 -8.5521 5.3258 H 0 0 0 1 0 1
55.7188 -7.0983 4.7173 H 0 0 0 1 0 1
56.1964 -7.9494 2.3488 H 0 0 0 1 0 1
57.6300 -8.7938 3.0261 H 0 0 0 1 0 1
57.9685 -6.2881 4.1026 H 0 0 0 1 0 1
59.6325 -5.9442 2.2843 H 0 0 0 1 0 1
58.8373 -7.2292 1.3132 H 0 0 0 1 0 1
59.6466 -7.6450 2.8620 H 0 0 0 1 0 1
55.9865 -5.3993 2.8853 H 0 0 0 1 0 1
56.7084 -5.9242 1.3265 H 0 0 0 1 0 1
57.5033 -4.6381 2.2965 H 0 0 0 1 0 1
54.1020 -8.9380 3.8970 N 0 0 0 1 0 3
53.0270 -9.9390 3.7820 C 0 0 0 2 0 4
53.3440 -10.9380 2.6630 C 0 0 0 1 0 3
54.2340 -10.7130 1.8670 O 0 0 0 1 0 1
51.7920 -9.1020 3.4390 C 0 0 0 3 0 4
52.3170 -7.7810 2.8280 C 0 0 0 3 0 4
53.7760 -7.6270 3.2980 C 0 0 0 3 0 4
52.8856 -10.4789 4.7299 H 0 0 0 1 0 1
51.2079 -8.8953 4.3478 H 0 0 0 1 0 1
51.1618 -9.6340 2.7111 H 0 0 0 1 0 1
51.7128 -6.9327 3.1821 H 0 0 0 1 0 1
52.2752 -7.8279 1.7298 H 0 0 0 1 0 1
54.4393 -7.4104 2.4477 H 0 0 0 1 0 1
53.8629 -6.8240 4.0447 H 0 0 0 1 0 1
52.6020 -12.0150 2.6420 N 0 0 0 1 0 3
52.7750 -13.0780 1.6370 C 0 0 0 2 0 4
52.1400 -12.6700 0.3030 C 0 0 0 1 0 3
50.9510 -12.8160 0.1010 O 0 0 0 1 0 1
52.0360 -14.2720 2.2500 C 0 0 0 3 0 4
51.0230 -13.6860 3.2630 C 0 0 0 3 0 4
51.5240 -12.2740 3.6180 C 0 0 0 3 0 4
53.8396 -13.3086 1.4841 H 0 0 0 1 0 1
52.7466 -14.9362 2.7637 H 0 0 0 1 0 1
51.5079 -14.8354 1.4667 H 0 0 0 1 0 1
50.9832 -14.3129 4.1660 H 0 0 0 1 0 1
50.0220 -13.6310 2.8103 H 0 0 0 1 0 1
50.7159 -11.5353 3.5116 H 0 0 0 1 0 1
51.9138 -12.2456 4.6462 H 0 0 0 1 0 1
52.9270 -12.1650 -0.6110 N 0 0 0 2 0 3
52.3730 -11.7560 -1.9330 C 0 0 0 2 0 4
51.3910 -12.8260 -2.4260 C 0 0 0 1 0 3
51.5230 -13.9860 -2.0920 O 0 0 0 1 0 1
53.5200 -11.5900 -2.9310 C 0 0 0 3 0 4
53.9560 -10.1200 -2.9550 C 0 0 0 2 0 4
55.1530 -9.9520 -3.8840 C 0 0 0 4 0 4
52.8160 -9.2600 -3.4820 C 0 0 0 4 0 4
53.9027 -12.0529 -0.4227 H 0 0 0 1 0 1
51.8425 -10.7982 -1.8273 H 0 0 0 1 0 1
53.1820 -11.8903 -3.9338 H 0 0 0 1 0 1
54.3680 -12.2206 -2.6257 H 0 0 0 1 0 1
54.2261 -9.7994 -1.9380 H 0 0 0 1 0 1
55.4614 -8.8962 -3.8974 H 0 0 0 1 0 1
54.8748 -10.2656 -4.9010 H 0 0 0 1 0 1
55.9866 -10.5729 -3.5240 H 0 0 0 1 0 1
51.9411 -9.3676 -2.8240 H 0 0 0 1 0 1
52.5518 -9.5846 -4.4993 H 0 0 0 1 0 1
53.1312 -8.2064 -3.5035 H 0 0 0 1 0 1
50.4250 -12.3930 -3.1950 N 0 0 0 1 0 3
49.3830 -13.2790 -3.7440 C 0 0 0 2 0 4
49.9340 -14.0910 -4.9200 C 0 0 0 1 0 3
49.7290 -15.2860 -5.0030 O 0 0 0 1 0 1
48.2970 -12.3020 -4.2110 C 0 0 0 3 0 4
49.0000 -10.9480 -4.4320 C 0 0 0 3 0 4
50.2870 -10.9810 -3.5950 C 0 0 0 3 0 4
48.9955 -13.9613 -2.9731 H 0 0 0 1 0 1
47.5160 -12.2048 -3.4425 H 0 0 0 1 0 1
47.8456 -12.6546 -5.1501 H 0 0 0 1 0 1
48.3514 -10.1245 -4.0986 H 0 0 0 1 0 1
49.2428 -10.8156 -5.4966 H 0 0 0 1 0 1
51.1508 -10.6599 -4.1956 H 0 0 0 1 0 1
50.1937 -10.3329 -2.7111 H 0 0 0 1 0 1
50.6320 -13.4870 -5.8420 N 0 0 0 3 0 3
50.9966 -14.0072 -6.6143 H 0 0 0 1 0 1
50.8024 -12.5038 -5.7764 H 0 0 0 1 0 1
1 2 2 0 0 2
1 3 1 0 0 2
18 1 1 0 0 2
3 4 1 0 0 2
3 5 1 0 0 2
3 6 1 0 0 2
7 8 2 0 0 2
9 7 1 0 0 2
7 43 1 0 0 2
9 10 2 0 0 1
16 9 1 0 0 1
10 11 1 0 0 2
14 10 1 0 0 1
11 12 1 0 0 2
11 13 1 0 0 2
11 27 1 0 0 2
12 28 1 0 0 2
12 29 1 0 0 2
12 30 1 0 0 2
13 31 1 0 0 2
13 32 1 0 0 2
13 33 1 0 0 2
15 14 1 0 0 1
15 16 2 0 0 1
17 15 1 0 0 2
17 18 1 0 0 1
17 22 1 0 0 1
17 34 1 0 0 2
18 19 1 0 0 1
19 20 1 0 0 1
19 35 1 0 0 2
19 36 1 0 0 2
20 21 4 0 0 1
20 26 4 0 0 1
21 22 1 0 0 1
21 23 4 0 0 1
22 37 1 0 0 2
22 38 1 0 0 2
23 24 4 0 0 1
23 39 1 0 0 2
24 25 4 0 0 1
24 40 1 0 0 2
25 26 4 0 0 1
25 41 1 0 0 2
26 42 1 0 0 2
43 44 1 0 0 1
43 50 1 0 0 1
44 45 1 0 0 1
44 51 1 0 0 2
44 52 1 0 0 2
45 46 1 0 0 1
45 53 1 0 0 2
45 54 1 0 0 2
46 47 1 0 0 2
46 49 1 0 0 1
46 55 1 0 0 2
47 48 2 0 0 2
47 60 1 0 0 2
49 50 1 0 0 1
49 56 1 0 0 2
49 57 1 0 0 2
50 58 1 0 0 2
50 59 1 0 0 2
60 61 1 0 0 1
60 66 1 0 0 1
61 62 1 0 0 2
61 64 1 0 0 1
61 67 1 0 0 2
62 63 2 0 0 2
62 74 1 0 0 2
64 65 1 0 0 1
64 68 1 0 0 2
64 69 1 0 0 2
65 66 1 0 0 1
65 70 1 0 0 2
65 71 1 0 0 2
66 72 1 0 0 2
66 73 1 0 0 2
74 75 1 0 0 2
74 82 1 0 0 2
75 76 1 0 0 2
75 78 1 0 0 2
75 83 1 0 0 2
76 77 2 0 0 2
76 93 1 0 0 2
78 79 1 0 0 2
78 84 1 0 0 2
78 85 1 0 0 2
79 80 1 0 0 2
79 81 1 0 0 2
79 86 1 0 0 2
80 87 1 0 0 2
80 88 1 0 0 2
80 89 1 0 0 2
81 90 1 0 0 2
81 91 1 0 0 2
81 92 1 0 0 2
93 94 1 0 0 1
93 99 1 0 0 1
94 95 1 0 0 2
94 97 1 0 0 1
94100 1 0 0 2
95 96 2 0 0 2
95107 1 0 0 2
97 98 1 0 0 1
97101 1 0 0 2
97102 1 0 0 2
98 99 1 0 0 1
98103 1 0 0 2
98104 1 0 0 2
99105 1 0 0 2
99106 1 0 0 2
107108 1 0 0 1
107113 1 0 0 1
108109 1 0 0 2
108111 1 0 0 1
108114 1 0 0 2
109110 2 0 0 2
109121 1 0 0 2
111112 1 0 0 1
111115 1 0 0 2
111116 1 0 0 2
112113 1 0 0 1
112117 1 0 0 2
112118 1 0 0 2
113119 1 0 0 2
113120 1 0 0 2
121122 1 0 0 2
121129 1 0 0 2
122123 1 0 0 2
122125 1 0 0 2
122130 1 0 0 2
123124 2 0 0 2
123140 1 0 0 2
125126 1 0 0 2
125131 1 0 0 2
125132 1 0 0 2
126127 1 0 0 2
126128 1 0 0 2
126133 1 0 0 2
127134 1 0 0 2
127135 1 0 0 2
127136 1 0 0 2
128137 1 0 0 2
128138 1 0 0 2
128139 1 0 0 2
140141 1 0 0 1
140146 1 0 0 1
141142 1 0 0 2
141144 1 0 0 1
141147 1 0 0 2
142143 2 0 0 2
142154 1 0 0 2
144145 1 0 0 1
144148 1 0 0 2
144149 1 0 0 2
145146 1 0 0 1
145150 1 0 0 2
145151 1 0 0 2
146152 1 0 0 2
146153 1 0 0 2
154155 1 0 0 2
154156 1 0 0 2
M END
> <MOLECULAR_FORMULA>
C56H80N10O9S
> <MOLECULAR_WEIGHT>
1068.7
> <NUM_HB_ATOMS>
13
> <NUM_ROTOR>
15
> <XLOGP2>
3.98
$$$$