acellera / conda-match Goto Github PK

Hello, unfortunately I am not able to type the following molecule:

@MOLECULE
3MOL_MOLand
104 110 0 0 0
SMALL
USER_CHARGES

@ATOM
1 C 2.4760 -9.7570 31.1330 C.2 1 MOL 0.2070
2 N 1.3770 -11.7780 31.5120 N.am 1 MOL -0.2407
3 O 1.9560 -9.6360 30.0650 O.2 1 MOL -0.3942
4 CA 2.6250 -11.0070 31.6660 C.3 1 MOL 0.1378
5 CB 3.9010 -11.7690 31.1510 C.3 1 MOL 0.0025
6 CAB 0.4870 -11.9400 32.4950 C.2 1 MOL 0.3221
7 NAC 2.5950 -5.6560 35.5540 N.ar 1 MOL -0.2649
8 CAD 0.4540 -3.3530 37.1790 C.ar 1 MOL -0.0425
9 CAE 3.1150 -3.9150 36.9200 C.ar 1 MOL -0.0161
10 CAF -2.9650 -13.1150 33.0540 C.3 1 MOL -0.0165
11 CAG -2.4620 -11.7730 33.4680 C.3 1 MOL -0.0077
12 CAH -1.5080 -12.8960 33.2950 C.3 1 MOL 0.0914
13 CAK 7.6460 -1.9430 28.4520 C.2 1 MOL -0.0560
14 CAL 6.2860 -1.7790 28.9500 C.2 1 MOL -0.0560
15 OAM 5.8900 -3.4560 26.3170 O.2 1 MOL -0.1497
16 SAN 6.2200 -4.2460 27.4200 S.O2 1 MOL 0.0716
17 CAO 3.0140 -6.7220 27.7090 C.3 1 MOL 0.1374
18 OAP 4.5290 -7.8200 29.7450 O.2 1 MOL -0.3947
19 CAQ 3.4920 -7.2800 30.0230 C.2 1 MOL 0.2013
20 CAR 4.1810 -12.8780 32.1250 C.3 1 MOL -0.0558
21 CAS 3.2000 -8.5640 25.8730 C.3 1 MOL -0.0516
22 CAT 0.8600 -4.3950 36.4100 C.ar 1 MOL 0.0479
23 CAU -2.6010 -11.3050 34.8700 C.3 1 MOL -0.0474
24 NAV 4.9830 -5.1230 27.9380 N.am 1 MOL -0.1546
25 CAW 2.5120 -7.9920 27.0840 C.3 1 MOL -0.0066
26 CAX -1.2050 -9.2640 34.7080 C.3 1 MOL -0.0510
27 CAY 1.3730 -2.5830 37.8230 C.ar 1 MOL -0.0236
28 OAZ 2.1540 -7.4020 34.2250 O.3 1 MOL -0.2852
29 CBA 4.9190 -2.2270 38.3330 C.3 1 MOL 0.0605
30 OBB 3.5620 -2.0510 38.3700 O.3 1 MOL -0.3183
31 CBC -2.5850 -9.8380 34.8740 C.3 1 MOL -0.0525
32 CBD -1.0960 -7.9650 35.3470 C.3 1 MOL -0.0406
33 CBE 1.7410 -6.3910 34.9400 C.ar 1 MOL 0.1985
34 CBF 0.3710 -6.1430 35.0590 C.ar 1 MOL 0.0906
35 CBG 2.1960 -4.6710 36.2800 C.ar 1 MOL 0.0423
36 NBH -0.0160 -5.1350 35.8010 N.ar 1 MOL -0.2829
37 CBI -0.6130 -6.9000 34.4340 C.3 1 MOL 0.0041
38 CBJ 2.7250 -2.8500 37.7080 C.ar 1 MOL 0.0960
39 OBK 7.2670 -5.0730 26.9790 O.2 1 MOL -0.1497
40 CBL 6.8750 -3.1150 28.8700 C.3 1 MOL 0.1367
41 OBM 4.4810 -5.9790 25.9480 O.2 1 MOL -0.3404
42 CBN 1.7970 -6.7560 26.8310 C.3 1 MOL -0.0152
43 CBO 4.2480 -5.9010 27.1210 C.2 1 MOL 0.2444
44 NBP 2.7470 -6.7240 29.1320 N.am 1 MOL -0.2737
45 CBQ 4.1050 -9.7400 26.1140 C.3 1 MOL -0.0651
46 OBR 0.7400 -11.4340 33.5500 O.2 1 MOL -0.3774
47 OBT -0.5890 -12.6520 32.2310 O.3 1 MOL -0.2602
48 CBX 3.5730 -6.5220 32.4150 C.3 1 MOL 0.0213
49 CBY 2.9130 -7.3220 31.3040 C.3 1 MOL 0.1364
50 NBZ 2.9360 -8.7200 31.7840 N.am 1 MOL -0.2468
51 CCA 3.6130 -8.7310 33.0750 C.3 1 MOL 0.0683
52 CCB 3.4360 -7.4130 33.6420 C.3 1 MOL 0.1116
53 CG1 5.1000 -10.8780 31.0950 C.3 1 MOL -0.0558
54 CG2 3.7310 -12.3340 29.7660 C.3 1 MOL -0.0558
55 H1 1.1873 -12.2013 30.6261 H 1 MOL 0.1899
56 H2 2.7751 -10.8685 32.7469 H 1 MOL 0.0805
57 H3 -0.6028 -3.1339 37.2803 H 1 MOL 0.0637
58 H4 4.1686 -4.1467 36.8139 H 1 MOL 0.0508
59 H5 -3.3367 -13.2726 32.0308 H 1 MOL 0.0297
60 H6 -3.5543 -13.7232 33.7560 H 1 MOL 0.0297
61 H7 -2.5064 -10.9273 32.7659 H 1 MOL 0.0330
62 H8 -1.0133 -13.3988 34.1390 H 1 MOL 0.0650
63 H9 8.5641 -1.5102 28.0575 H 1 MOL 0.0592
64 H10 5.4453 -1.1332 29.1994 H 1 MOL 0.0592
65 H11 5.0703 -13.4370 31.7984 H 1 MOL 0.0237
66 H12 3.3162 -13.5565 32.1666 H 1 MOL 0.0237
67 H13 4.3616 -12.4525 33.1232 H 1 MOL 0.0237
68 H14 3.8042 -7.7633 25.4214 H 1 MOL 0.0265
69 H15 2.4213 -8.8804 25.1634 H 1 MOL 0.0265
70 H16 -1.7644 -11.6869 35.4735 H 1 MOL 0.0269
71 H17 -3.5512 -11.6669 35.2897 H 1 MOL 0.0269
72 H18 4.7469 -5.0912 28.9092 H 1 MOL 0.2148
73 H19 2.0937 -8.7903 27.7146 H 1 MOL 0.0312
74 H20 -0.9884 -9.1552 33.6351 H 1 MOL 0.0267
75 H21 -0.4743 -9.9495 35.1620 H 1 MOL 0.0267
76 H22 1.0413 -1.7507 38.4332 H 1 MOL 0.0606
77 H23 5.4056 -1.4563 38.9489 H 1 MOL 0.0580
78 H24 5.2715 -2.1429 37.2944 H 1 MOL 0.0580
79 H25 5.1704 -3.2231 38.7260 H 1 MOL 0.0580
80 H26 -2.9982 -9.4857 35.8306 H 1 MOL 0.0265
81 H27 -3.2157 -9.4785 34.0476 H 1 MOL 0.0265
82 H28 -0.3931 -8.0481 36.1890 H 1 MOL 0.0291
83 H29 -2.0883 -7.6774 35.7246 H 1 MOL 0.0291
84 H30 -1.4546 -6.2470 34.1598 H 1 MOL 0.0462
85 H31 -0.1956 -7.3608 33.5266 H 1 MOL 0.0462
86 H32 7.1305 -3.6972 29.7676 H 1 MOL 0.0647
87 H33 1.8314 -6.2994 25.8309 H 1 MOL 0.0279
88 H34 0.8009 -6.6007 27.2710 H 1 MOL 0.0279
89 H35 1.9204 -6.2577 29.4471 H 1 MOL 0.1839
90 H36 4.5456 -10.0651 25.1600 H 1 MOL 0.0230
91 H37 3.5244 -10.5662 26.5501 H 1 MOL 0.0230
92 H38 4.9072 -9.4492 26.8081 H 1 MOL 0.0230
93 H39 3.0548 -5.5638 32.5678 H 1 MOL 0.0343
94 H40 4.6320 -6.3335 32.1850 H 1 MOL 0.0343
95 H41 1.8739 -6.9748 31.2053 H 1 MOL 0.0803
96 H42 4.6833 -8.9465 32.9411 H 1 MOL 0.0554
97 H43 3.1654 -9.4908 33.7325 H 1 MOL 0.0554
98 H44 4.1988 -7.1681 34.3958 H 1 MOL 0.0683
99 H45 4.9145 -10.0579 30.3858 H 1 MOL 0.0237
100 H46 5.9734 -11.4589 30.7636 H 1 MOL 0.0237
101 H47 5.2944 -10.4615 32.0944 H 1 MOL 0.0237
102 H48 2.8573 -13.0020 29.7472 H 1 MOL 0.0237
103 H49 4.6319 -12.9007 29.4880 H 1 MOL 0.0237
104 H50 3.5796 -11.5122 29.0507 H 1 MOL 0.0237
@BOND
1 1 3 2
2 4 1 1
3 1 50 am
4 2 4 1
5 6 2 am
6 4 5 1
7 5 20 1
8 5 53 1
9 5 54 1
10 6 46 2
11 47 6 1
12 33 7 2
13 7 35 1
14 22 8 2
15 8 27 1
16 35 9 2
17 9 38 1
18 11 10 1
19 12 10 1
20 11 12 1
21 23 11 1
22 12 47 1
23 14 13 2
24 40 13 1
25 40 14 1
26 16 15 1
27 24 16 1
28 16 39 1
29 16 40 1
30 17 25 1
31 17 42 1
32 17 43 1
33 44 17 1
34 19 18 2
35 19 44 am
36 49 19 1
37 25 21 1
38 21 45 1
39 35 22 1
40 36 22 1
41 31 23 1
42 43 24 am
43 42 25 1
44 26 31 1
45 32 26 1
46 38 27 2
47 28 33 1
48 52 28 1
49 30 29 1
50 38 30 1
51 37 32 1
52 33 34 1
53 34 36 2
54 34 37 1
55 43 41 2
56 48 49 1
57 48 52 1
58 49 50 1
59 50 51 1
60 51 52 1
61 2 55 1
62 4 56 1
63 8 57 1
64 9 58 1
65 10 59 1
66 10 60 1
67 11 61 1
68 12 62 1
69 13 63 1
70 14 64 1
71 20 65 1
72 20 66 1
73 20 67 1
74 21 68 1
75 21 69 1
76 23 70 1
77 23 71 1
78 24 72 1
79 25 73 1
80 26 74 1
81 26 75 1
82 27 76 1
83 29 77 1
84 29 78 1
85 29 79 1
86 31 80 1
87 31 81 1
88 32 82 1
89 32 83 1
90 37 84 1
91 37 85 1
92 40 86 1
93 42 87 1
94 42 88 1
95 44 89 1
96 45 90 1
97 45 91 1
98 45 92 1
99 48 93 1
100 48 94 1
101 49 95 1
102 51 96 1
103 51 97 1
104 52 98 1
105 53 99 1
106 53 100 1
107 53 101 1
108 54 102 1
109 54 103 1
110 54 104 1