MATCH -- charmm typing tool
acellera / conda-match Goto Github PK
View Code? Open in Web Editor NEWMATCH -- charmm typing tool
MATCH -- charmm typing tool
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
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.